6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H19N3O4S — CID 142787641

IUPAC6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C(=O)N(C)C
InChIInChI=1S/C15H19N3O4S/c1-8-11(13(20)18(2)3)23-15(16-8)17-12(19)9-6-4-5-7-10(9)14(21)22/h4-5,9-10H,6-7H2,1-3H3,(H,21,22)(H,16,17,19)
InChIKeyKFSMWNWWYLEVSI-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.76
Rot. Bonds4

About 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 142787641) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID142787641
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C(=O)N(C)C
InChIInChI=1S/C15H19N3O4S/c1-8-11(13(20)18(2)3)23-15(16-8)17-12(19)9-6-4-5-7-10(9)14(21)22/h4-5,9-10H,6-7H2,1-3H3,(H,21,22)(H,16,17,19)
InChIKeyKFSMWNWWYLEVSI-UHFFFAOYSA-N
XLogP1.76
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

6-({[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 2862539
6-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3670305
[2-[(2-Carboxycyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]-ethyl-dimethylazanium
CID 87311053
6-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 87386249
(1R,6S)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741144
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145
(1S,6S)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741146
(1S,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741147
6-{[5-(Methoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 17376307
(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40653195
(1R,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40653197
(1S,6S)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40653199

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 142787641) is 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C(=O)N(C)C.
What is the InChIKey of 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KFSMWNWWYLEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-8-11(13(20)18(2)3)23-15(16-8)17-12(19)9-6-4-5-7-10(9)14(21)22/h4-5,9-10H,6-7H2,1-3H3,(H,21,22)(H,16,17,19).
What are the key properties of 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 142787641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).