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

C21H26N4O2S — CID 16839643

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCC3=CCCCC3)s2)c1
InChIInChI=1S/C21H26N4O2S/c1-14-7-6-10-17(13-14)24-20(27)25-21-23-15(2)18(28-21)19(26)22-12-11-16-8-4-3-5-9-16/h6-8,10,13H,3-5,9,11-12H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWRAJZUPIHCDEAK-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.02
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide (PubChem CID 16839643) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
PubChem CID16839643
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCC3=CCCCC3)s2)c1
InChIInChI=1S/C21H26N4O2S/c1-14-7-6-10-17(13-14)24-20(27)25-21-23-15(2)18(28-21)19(26)22-12-11-16-8-4-3-5-9-16/h6-8,10,13H,3-5,9,11-12H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWRAJZUPIHCDEAK-UHFFFAOYSA-N
XLogP5.02
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide (CID 16839643) is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide is Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCC3=CCCCC3)s2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?
The InChIKey is WRAJZUPIHCDEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-7-6-10-17(13-14)24-20(27)25-21-23-15(2)18(28-21)19(26)22-12-11-16-8-4-3-5-9-16/h6-8,10,13H,3-5,9,11-12H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16839643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).