4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C27H30N6O4S — CID 59635458

IUPAC4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21
InChIInChI=1S/C27H30N6O4S/c1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34)
InChIKeyQQZOVHZLPXAVPK-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.46
Rot. Bonds7

About 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 59635458) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID59635458
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21
InChIInChI=1S/C27H30N6O4S/c1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34)
InChIKeyQQZOVHZLPXAVPK-UHFFFAOYSA-N
XLogP3.46
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 59635458) is 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21.
What is the InChIKey of 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is QQZOVHZLPXAVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34).
What are the key properties of 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 59635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).