1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide

C19H22ClN3O3S — CID 78881305

IUPAC1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CCCCC1
InChIInChI=1S/C19H22ClN3O3S/c20-13-4-6-15(7-5-13)26-11-17-22-14(12-27-17)10-16(24)23-19(18(21)25)8-2-1-3-9-19/h4-7,12H,1-3,8-11H2,(H2,21,25)(H,23,24)
InChIKeyBMKPSCYWQVTBLT-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.22
Rot. Bonds7

About 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide

1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 78881305) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID78881305
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CCCCC1
InChIInChI=1S/C19H22ClN3O3S/c20-13-4-6-15(7-5-13)26-11-17-22-14(12-27-17)10-16(24)23-19(18(21)25)8-2-1-3-9-19/h4-7,12H,1-3,8-11H2,(H2,21,25)(H,23,24)
InChIKeyBMKPSCYWQVTBLT-UHFFFAOYSA-N
XLogP3.22
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119566811
2-[2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]phenyl]acetamide
CID 55603959
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
N-(2-amino-1-cyclopropylethyl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119617460
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-piperidin-3-ylacetamide;dihydrochloride
CID 119428889
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-cyclohexyloxypropyl)acetamide
CID 55463191
N'-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]pyridine-2-carbohydrazide
CID 35076867
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 27286822
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 33296953
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608769
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24524635

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide (CID 78881305) is 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide is NC(=O)C1(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CCCCC1.
What is the InChIKey of 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is BMKPSCYWQVTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-13-4-6-15(7-5-13)26-11-17-22-14(12-27-17)10-16(24)23-19(18(21)25)8-2-1-3-9-19/h4-7,12H,1-3,8-11H2,(H2,21,25)(H,23,24).
What are the key properties of 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide?
1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 407.92 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 78881305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).