2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C20H23ClN4O2S — CID 16897441

IUPAC2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H23ClN4O2S/c1-13-17(18(26)22-11-10-14-6-3-2-4-7-14)28-20(23-13)25-19(27)24-16-9-5-8-15(21)12-16/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWGNPXHHFXDHDTE-UHFFFAOYSA-N
MW418.95 g/mol
LogP5.37
Rot. Bonds6

About 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 16897441) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID16897441
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H23ClN4O2S/c1-13-17(18(26)22-11-10-14-6-3-2-4-7-14)28-20(23-13)25-19(27)24-16-9-5-8-15(21)12-16/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWGNPXHHFXDHDTE-UHFFFAOYSA-N
XLogP5.37
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16839644
2-[(3-chlorophenyl)carbamoylamino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897543
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897177
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 16897453
N-[(4-chlorophenyl)methyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897163
4-N-(3-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2,4-dicarboxamide
CID 109082107
1-(3-chlorophenyl)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897412
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897465
2-[(3-chlorophenyl)carbamoylamino]-N,N-bis(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897410
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897039
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-phenylpyridine-2,6-dicarboxamide
CID 109095600
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 16897441) is 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WGNPXHHFXDHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13-17(18(26)22-11-10-14-6-3-2-4-7-14)28-20(23-13)25-19(27)24-16-9-5-8-15(21)12-16/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).