N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C72H78N22O13S3 — CID 158206418

About N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 158206418) has the molecular formula C72H78N22O13S3 and a molecular weight of 1555.76 g/mol. Its IUPAC name is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 158206418
• Molecular Formula: C72H78N22O13S3
• Molecular Weight: 1555.76 g/mol
• Exact Mass: 1554.53
• IUPAC Name: N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C36H39N11O7S.C36H39N11O6S2/c1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29;1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b2*8-7+
• InChIKey: GBNYCUKLEYZAEY-ONYUMSKCSA-N
• XLogP: 7.84
• TPSA: 509.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.76
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 158206418) is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is GBNYCUKLEYZAEY-ONYUMSKCSA-N. The full InChI is InChI=1S/C36H39N11O7S.C36H39N11O6S2/c1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29;1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51);7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b2*8-7+.

What are the key properties of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 1555.76 g/mol, XLogP of 7.84, 32 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158206418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).