2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate

C127H114Cl5N25O18S5 — CID 158683996

About 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate (PubChem CID 158683996) has the molecular formula C127H114Cl5N25O18S5 and a molecular weight of 2616.07 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

• Compound Name: 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate
• PubChem CID: 158683996
• Molecular Formula: C127H114Cl5N25O18S5
• Molecular Weight: 2616.07 g/mol
• Exact Mass: 2611.58
• IUPAC Name: 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate
• SMILES: CC(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.CN(C)C(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1.COC(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(SCC(=O)OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C27H27ClN6O3S.C26H24ClN5O4S.C26H24ClN5O3S.C25H22ClN5O4S.C23H17ClN4O4S/c1-33(2)24(35)16-38-20-9-10-22(21(14-20)27(37)32-23-11-8-19(28)15-30-23)31-26(36)18-6-4-17(5-7-18)25-29-12-13-34(25)3;1-32-12-11-28-24(32)16-3-5-17(6-4-16)25(34)30-21-9-8-19(37-15-23(33)36-2)13-20(21)26(35)31-22-10-7-18(27)14-29-22;1-16(33)15-36-20-8-9-22(21(13-20)26(35)31-23-10-7-19(27)14-29-23)30-25(34)18-5-3-17(4-6-18)24-28-11-12-32(24)2;1-31-11-10-27-23(31)15-2-4-16(5-3-15)24(34)29-20-8-7-18(36-14-22(32)33)12-19(20)25(35)30-21-9-6-17(26)13-28-21;1-25-16-6-3-14(4-7-16)22(30)27-19-9-8-17(33-13-21(29)32-2)11-18(19)23(31)28-20-10-5-15(24)12-26-20/h4-11,14-15H,12-13,16H2,1-3H3,(H,31,36)(H,30,32,37);3-10,13-14H,11-12,15H2,1-2H3,(H,30,34)(H,29,31,35);3-10,13-14H,11-12,15H2,1-2H3,(H,30,34)(H,29,31,35);2-9,12-13H,10-11,14H2,1H3,(H,29,34)(H,32,33)(H,28,30,35);3-12H,13H2,2H3,(H,27,30)(H,26,28,31)
• InChIKey: IFMONHRDBRYKNP-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 549.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2616.07
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate?

The IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate (CID 158683996) is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate.

What is the SMILES notation for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate?

The canonical SMILES for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate is CC(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.CN(C)C(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1.COC(=O)CSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(SCC(=O)OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate?

The InChIKey is IFMONHRDBRYKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S.C26H24ClN5O4S.C26H24ClN5O3S.C25H22ClN5O4S.C23H17ClN4O4S/c1-33(2)24(35)16-38-20-9-10-22(21(14-20)27(37)32-23-11-8-19(28)15-30-23)31-26(36)18-6-4-17(5-7-18)25-29-12-13-34(25)3;1-32-12-11-28-24(32)16-3-5-17(6-4-16)25(34)30-21-9-8-19(37-15-23(33)36-2)13-20(21)26(35)31-22-10-7-18(27)14-29-22;1-16(33)15-36-20-8-9-22(21(13-20)26(35)31-23-10-7-19(27)14-29-23)30-25(34)18-5-3-17(4-6-18)24-28-11-12-32(24)2;1-31-11-10-27-23(31)15-2-4-16(5-3-15)24(34)29-20-8-7-18(36-14-22(32)33)12-19(20)25(35)30-21-9-6-17(26)13-28-21;1-25-16-6-3-14(4-7-16)22(30)27-19-9-8-17(33-13-21(29)32-2)11-18(19)23(31)28-20-10-5-15(24)12-26-20/h4-11,14-15H,12-13,16H2,1-3H3,(H,31,36)(H,30,32,37);3-10,13-14H,11-12,15H2,1-2H3,(H,30,34)(H,29,31,35);3-10,13-14H,11-12,15H2,1-2H3,(H,30,34)(H,29,31,35);2-9,12-13H,10-11,14H2,1H3,(H,29,34)(H,32,33)(H,28,30,35);3-12H,13H2,2H3,(H,27,30)(H,26,28,31).

What are the key properties of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate?

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate has a molecular weight of 2616.07 g/mol, XLogP of 22.09, 39 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetic acid;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxopropylsulfanyl)benzamide;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(4-isocyanobenzoyl)amino]phenyl]sulfanylacetate;methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 158683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).