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

C26H29N7O4S — CID 59332045

IUPAC2-[3-methyl-4-(oxan-4-yloxy)-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(OC3CCOCC3)c21
InChIInChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-17-6-13-36-14-7-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-15-28-8-5-20(18)32-11-9-27-10-12-32/h2-5,8,15-17,27H,6-7,9-14H2,1H3,(H,29,34)
InChIKeyLSXXTETXXMXWLE-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.40
Rot. Bonds6

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

2-[3-methyl-4-(oxan-4-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332045) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[3-methyl-4-(oxan-4-yloxy)-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-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332045
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name2-[3-methyl-4-(oxan-4-yloxy)-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(OC3CCOCC3)c21
InChIInChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-17-6-13-36-14-7-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-15-28-8-5-20(18)32-11-9-27-10-12-32/h2-5,8,15-17,27H,6-7,9-14H2,1H3,(H,29,34)
InChIKeyLSXXTETXXMXWLE-UHFFFAOYSA-N
XLogP2.40
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.40
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-yloxy)-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-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332045) is 2-[3-methyl-4-(oxan-4-yloxy)-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-yloxy)-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-yloxy)-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(OC3CCOCC3)c21.
What is the InChIKey of 2-[3-methyl-4-(oxan-4-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LSXXTETXXMXWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-17-6-13-36-14-7-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-15-28-8-5-20(18)32-11-9-27-10-12-32/h2-5,8,15-17,27H,6-7,9-14H2,1H3,(H,29,34).
What are the key properties of 2-[3-methyl-4-(oxan-4-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-4-(oxan-4-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.40, 6 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-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).