benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

C117H121N27O15S5 — CID 158134011

About benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 158134011) has the molecular formula C117H121N27O15S5 and a molecular weight of 2305.76 g/mol. Its IUPAC name is benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 158134011
• Molecular Formula: C117H121N27O15S5
• Molecular Weight: 2305.76 g/mol
• Exact Mass: 2303.81
• IUPAC Name: benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
• SMILES: CC1CCN(Cc2nc3c(C(N)=O)cccc3[nH]2)C1.CCC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CNCCN(C)Cc1nc2c(C(N)=O)cccc2[nH]1.COC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(S(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.NC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12
• InChI: InChI=1S/C23H20N4O3S.C18H18N4O2S.C17H16N4O3S.C16H15N3O3S.C16H15N3O2S.C14H18N4O.C13H19N5O/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15;1-2-16(23)20-11-6-8-12(9-7-11)25-10-15-21-14-5-3-4-13(18(19)24)17(14)22-15;1-24-17(23)19-10-5-7-11(8-6-10)25-9-14-20-13-4-2-3-12(16(18)22)15(13)21-14;1-10-5-7-11(8-6-10)23(21,22)9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-10-5-7-11(8-6-10)22(21)9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-9-5-6-18(7-9)8-12-16-11-4-2-3-10(14(15)19)13(11)17-12;1-15-6-7-18(2)8-11-16-10-5-3-4-9(13(14)19)12(10)17-11/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27);3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22);2-8H,9H2,1H3,(H2,18,22)(H,19,23)(H,20,21);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2-4,9H,5-8H2,1H3,(H2,15,19)(H,16,17);3-5,15H,6-8H2,1-2H3,(H2,14,19)(H,16,17)
• InChIKey: FTCWVDBLVRVJLD-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 677.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.76
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 158134011) is benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is CC1CCN(Cc2nc3c(C(N)=O)cccc3[nH]2)C1.CCC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CNCCN(C)Cc1nc2c(C(N)=O)cccc2[nH]1.COC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(S(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.NC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12.

What is the InChIKey of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The InChIKey is FTCWVDBLVRVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S.C18H18N4O2S.C17H16N4O3S.C16H15N3O3S.C16H15N3O2S.C14H18N4O.C13H19N5O/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15;1-2-16(23)20-11-6-8-12(9-7-11)25-10-15-21-14-5-3-4-13(18(19)24)17(14)22-15;1-24-17(23)19-10-5-7-11(8-6-10)25-9-14-20-13-4-2-3-12(16(18)22)15(13)21-14;1-10-5-7-11(8-6-10)23(21,22)9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-10-5-7-11(8-6-10)22(21)9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-9-5-6-18(7-9)8-12-16-11-4-2-3-10(14(15)19)13(11)17-12;1-15-6-7-18(2)8-11-16-10-5-3-4-9(13(14)19)12(10)17-11/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27);3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22);2-8H,9H2,1H3,(H2,18,22)(H,19,23)(H,20,21);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2-4,9H,5-8H2,1H3,(H2,15,19)(H,16,17);3-5,15H,6-8H2,1-2H3,(H2,14,19)(H,16,17).

What are the key properties of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 2305.76 g/mol, XLogP of 17.18, 35 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 158134011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).