4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide

C22H29ClN2OS — CID 35574129

IUPAC4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H29ClN2OS/c1-2-3-4-16-5-7-17(8-6-16)21(26)24-14-13-20-15-27-22(25-20)18-9-11-19(23)12-10-18/h9-12,15-17H,2-8,13-14H2,1H3,(H,24,26)
InChIKeyWHDBKJBNZPPFCQ-UHFFFAOYSA-N
MW405.01 g/mol
LogP6.12
Rot. Bonds8

About 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide

4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 35574129) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID35574129
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H29ClN2OS/c1-2-3-4-16-5-7-17(8-6-16)21(26)24-14-13-20-15-27-22(25-20)18-9-11-19(23)12-10-18/h9-12,15-17H,2-8,13-14H2,1H3,(H,24,26)
InChIKeyWHDBKJBNZPPFCQ-UHFFFAOYSA-N
XLogP6.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-N-pentylpiperidine-4-carboxamide
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2-(4-chlorophenyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
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1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide (CID 35574129) is 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is WHDBKJBNZPPFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS/c1-2-3-4-16-5-7-17(8-6-16)21(26)24-14-13-20-15-27-22(25-20)18-9-11-19(23)12-10-18/h9-12,15-17H,2-8,13-14H2,1H3,(H,24,26).
What are the key properties of 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 405.01 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 35574129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).