N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide

C25H31N5O3S — CID 42432337

IUPACN-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESCOCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H]3c3nccs3)c21
InChIInChI=1S/C25H31N5O3S/c1-33-12-11-29-16-27-20-15-18(28-23(31)17-6-3-2-4-7-17)14-19(22(20)29)25(32)30-10-5-8-21(30)24-26-9-13-34-24/h9,13-17,21H,2-8,10-12H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyDELPLFSUAMNORU-NRFANRHFSA-N
MW481.62 g/mol
LogP4.64
Rot. Bonds7

About N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide

N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide (PubChem CID 42432337) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
PubChem CID42432337
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESCOCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H]3c3nccs3)c21
InChIInChI=1S/C25H31N5O3S/c1-33-12-11-29-16-27-20-15-18(28-23(31)17-6-3-2-4-7-17)14-19(22(20)29)25(32)30-10-5-8-21(30)24-26-9-13-34-24/h9,13-17,21H,2-8,10-12H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyDELPLFSUAMNORU-NRFANRHFSA-N
XLogP4.64
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-methoxyethyl)-7-[(2R)-2-(2-methoxyethyl)piperidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42432476
N-[1-(2-methoxyethyl)-7-[(2S)-2-methylpiperidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42485139
6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
CID 45173849
N-[(4-chlorophenyl)methyl]-6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)benzimidazole-4-carboxamide
CID 42484927
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
(2,3-dimethoxyphenyl)-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95770186
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 72896225
(2S)-N-(6-methoxy-3-pyridinyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97434584
N-[2-cyclobutyl-1-methyl-7-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-methoxyacetamide
CID 45225986
4-piperidin-1-yl-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97194601
2-methoxy-1-[4-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 97202324
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide (CID 42432337) is N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide is COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H]3c3nccs3)c21.
What is the InChIKey of N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The InChIKey is DELPLFSUAMNORU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-33-12-11-29-16-27-20-15-18(28-23(31)17-6-3-2-4-7-17)14-19(22(20)29)25(32)30-10-5-8-21(30)24-26-9-13-34-24/h9,13-17,21H,2-8,10-12H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide?
N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42432337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).