4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C22H23N7O3S — CID 42605646

IUPAC4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1)n(C)c(=O)n2-c1csc(C(=O)Nc2cnccc2N2CCNCC2)n1
InChIInChI=1S/C22H23N7O3S/c1-27-18-11-14(32-2)3-4-17(18)29(22(27)31)19-13-33-21(26-19)20(30)25-15-12-24-6-5-16(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30)
InChIKeyUKKPTAHNTYRGCM-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.85
Rot. Bonds5

About 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 42605646) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID42605646
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1)n(C)c(=O)n2-c1csc(C(=O)Nc2cnccc2N2CCNCC2)n1
InChIInChI=1S/C22H23N7O3S/c1-27-18-11-14(32-2)3-4-17(18)29(22(27)31)19-13-33-21(26-19)20(30)25-15-12-24-6-5-16(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30)
InChIKeyUKKPTAHNTYRGCM-UHFFFAOYSA-N
XLogP1.85
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 42605646) is 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is COc1ccc2c(c1)n(C)c(=O)n2-c1csc(C(=O)Nc2cnccc2N2CCNCC2)n1.
What is the InChIKey of 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is UKKPTAHNTYRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-27-18-11-14(32-2)3-4-17(18)29(22(27)31)19-13-33-21(26-19)20(30)25-15-12-24-6-5-16(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30).
What are the key properties of 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 42605646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).