2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C27H31N7O4S — CID 59332157

IUPAC2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOCC3)c21
InChIInChI=1S/C27H31N7O4S/c1-32-24-22(3-2-4-23(24)38-16-18-6-13-37-14-7-18)34(27(32)36)26-31-20(17-39-26)25(35)30-19-15-29-8-5-21(19)33-11-9-28-10-12-33/h2-5,8,15,17-18,28H,6-7,9-14,16H2,1H3,(H,30,35)
InChIKeyWPADIBWIXCDPDE-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.65
Rot. Bonds7

About 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332157) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332157
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOCC3)c21
InChIInChI=1S/C27H31N7O4S/c1-32-24-22(3-2-4-23(24)38-16-18-6-13-37-14-7-18)34(27(32)36)26-31-20(17-39-26)25(35)30-19-15-29-8-5-21(19)33-11-9-28-10-12-33/h2-5,8,15,17-18,28H,6-7,9-14,16H2,1H3,(H,30,35)
InChIKeyWPADIBWIXCDPDE-UHFFFAOYSA-N
XLogP2.65
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332157) is 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOCC3)c21.
What is the InChIKey of 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WPADIBWIXCDPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-32-24-22(3-2-4-23(24)38-16-18-6-13-37-14-7-18)34(27(32)36)26-31-20(17-39-26)25(35)30-19-15-29-8-5-21(19)33-11-9-28-10-12-33/h2-5,8,15,17-18,28H,6-7,9-14,16H2,1H3,(H,30,35).
What are the key properties of 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).