2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide

C44H38ClN9O6S — CID 143922263

IUPAC2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2c2ncccc2-c2nc3c(C(=O)Nc4ccc(OC[C@H](O)CO)cc4)cccc3[nH]2)cs1)c1cccc2[nH]c(-c3cccc(Cl)c3)nc12
InChIInChI=1S/C44H38ClN9O6S/c45-26-6-1-5-25(19-26)40-49-34-10-3-8-33(37(34)51-40)43(58)53-44-48-28(24-61-44)20-54-17-18-59-23-36(54)39-31(9-4-16-46-39)41-50-35-11-2-7-32(38(35)52-41)42(57)47-27-12-14-30(15-13-27)60-22-29(56)21-55/h1-16,19,24,29,36,55-56H,17-18,20-23H2,(H,47,57)(H,49,51)(H,50,52)(H,48,53,58)/t29-,36?/m1/s1
InChIKeyZLVCFZWMGPCQGP-NDPHRHSWSA-N
MW856.37 g/mol
LogP7.09
Rot. Bonds13

About 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide

2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 143922263) has the molecular formula C44H38ClN9O6S and a molecular weight of 856.37 g/mol. Its IUPAC name is 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID143922263
Molecular FormulaC44H38ClN9O6S
Molecular Weight856.37 g/mol
Exact Mass855.24
IUPAC Name2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2c2ncccc2-c2nc3c(C(=O)Nc4ccc(OC[C@H](O)CO)cc4)cccc3[nH]2)cs1)c1cccc2[nH]c(-c3cccc(Cl)c3)nc12
InChIInChI=1S/C44H38ClN9O6S/c45-26-6-1-5-25(19-26)40-49-34-10-3-8-33(37(34)51-40)43(58)53-44-48-28(24-61-44)20-54-17-18-59-23-36(54)39-31(9-4-16-46-39)41-50-35-11-2-7-32(38(35)52-41)42(57)47-27-12-14-30(15-13-27)60-22-29(56)21-55/h1-16,19,24,29,36,55-56H,17-18,20-23H2,(H,47,57)(H,49,51)(H,50,52)(H,48,53,58)/t29-,36?/m1/s1
InChIKeyZLVCFZWMGPCQGP-NDPHRHSWSA-N
XLogP7.09
TPSA203.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500856.37
LogP ≤ 57.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide (CID 143922263) is 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide is O=C(Nc1nc(CN2CCOCC2c2ncccc2-c2nc3c(C(=O)Nc4ccc(OC[C@H](O)CO)cc4)cccc3[nH]2)cs1)c1cccc2[nH]c(-c3cccc(Cl)c3)nc12.
What is the InChIKey of 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is ZLVCFZWMGPCQGP-NDPHRHSWSA-N. The full InChI is InChI=1S/C44H38ClN9O6S/c45-26-6-1-5-25(19-26)40-49-34-10-3-8-33(37(34)51-40)43(58)53-44-48-28(24-61-44)20-54-17-18-59-23-36(54)39-31(9-4-16-46-39)41-50-35-11-2-7-32(38(35)52-41)42(57)47-27-12-14-30(15-13-27)60-22-29(56)21-55/h1-16,19,24,29,36,55-56H,17-18,20-23H2,(H,47,57)(H,49,51)(H,50,52)(H,48,53,58)/t29-,36?/m1/s1.
What are the key properties of 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide?
2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 856.37 g/mol, XLogP of 7.09, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-[[2-(3-chlorophenyl)-1H-benzimidazole-4-carbonyl]amino]-1,3-thiazol-4-yl]methyl]morpholin-3-yl]-3-pyridinyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 143922263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).