2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

C29H28N6O4S — CID 167061757

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(OC)cc3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C29H28N6O4S/c1-16-26(17(2)39-33-16)18-8-13-22-21(14-18)32-27(35(22)29-31-15-24(40-29)28(37)30-3)23-6-5-7-25(36)34(23)19-9-11-20(38-4)12-10-19/h8-15,23H,5-7H2,1-4H3,(H,30,37)/t23-/m0/s1
InChIKeyGJJGXVXCPYBMJC-QHCPKHFHSA-N
MW556.65 g/mol
LogP5.38
Rot. Bonds6

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 167061757) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID167061757
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(OC)cc3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C29H28N6O4S/c1-16-26(17(2)39-33-16)18-8-13-22-21(14-18)32-27(35(22)29-31-15-24(40-29)28(37)30-3)23-6-5-7-25(36)34(23)19-9-11-20(38-4)12-10-19/h8-15,23H,5-7H2,1-4H3,(H,30,37)/t23-/m0/s1
InChIKeyGJJGXVXCPYBMJC-QHCPKHFHSA-N
XLogP5.38
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 167061757) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(-n2c([C@@H]3CCCC(=O)N3c3ccc(OC)cc3)nc3cc(-c4c(C)noc4C)ccc32)s1.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GJJGXVXCPYBMJC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-16-26(17(2)39-33-16)18-8-13-22-21(14-18)32-27(35(22)29-31-15-24(40-29)28(37)30-3)23-6-5-7-25(36)34(23)19-9-11-20(38-4)12-10-19/h8-15,23H,5-7H2,1-4H3,(H,30,37)/t23-/m0/s1.
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167061757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).