6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide

C23H29N5O3S — CID 45173849

IUPAC6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
SMILESCOCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC(C)c3nccs3)c21
InChIInChI=1S/C23H29N5O3S/c1-15(23-24-8-11-32-23)26-22(30)18-12-17(27-21(29)16-6-4-3-5-7-16)13-19-20(18)28(14-25-19)9-10-31-2/h8,11-16H,3-7,9-10H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyMQPRDKVBOOGGMK-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.15
Rot. Bonds8

About 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide

6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide (PubChem CID 45173849) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
PubChem CID45173849
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
SMILESCOCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC(C)c3nccs3)c21
InChIInChI=1S/C23H29N5O3S/c1-15(23-24-8-11-32-23)26-22(30)18-12-17(27-21(29)16-6-4-3-5-7-16)13-19-20(18)28(14-25-19)9-10-31-2/h8,11-16H,3-7,9-10H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyMQPRDKVBOOGGMK-UHFFFAOYSA-N
XLogP4.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-methoxyethyl)-7-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42432337
N-[(4-chlorophenyl)methyl]-6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)benzimidazole-4-carboxamide
CID 42484927
N-[1-(2-methoxyethyl)-7-[(2S)-2-methylpiperidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42485139
N-[1-(2-methoxyethyl)-7-[(2R)-2-(2-methoxyethyl)piperidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42432476
4-(cyclobutanecarbonylamino)-N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 95120085
1-cyclohexyl-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 115616432
N-[1-(1,3-thiazol-2-yl)ethyl]azepane-2-carboxamide
CID 64570760
N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42170685
methyl 2-oxo-2-[1-(1,3-thiazol-2-yl)ethylamino]acetate
CID 112617326
2,4-dihydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 113232782
5-(cyclopentanecarbonylamino)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 51999563
(2R)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 103814463

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide (CID 45173849) is 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide is COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC(C)c3nccs3)c21.
What is the InChIKey of 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?
The InChIKey is MQPRDKVBOOGGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15(23-24-8-11-32-23)26-22(30)18-12-17(27-21(29)16-6-4-3-5-7-16)13-19-20(18)28(14-25-19)9-10-31-2/h8,11-16H,3-7,9-10H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?
6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 45173849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).