6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H23N3O4S2 — CID 18898663

IUPAC6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1nccs1
InChIInChI=1S/C21H23N3O4S2/c1-2-17(19(26)24-21-22-10-11-29-21)30-14-7-5-6-13(12-14)23-18(25)15-8-3-4-9-16(15)20(27)28/h3-7,10-12,15-17H,2,8-9H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyNWCITTBVZCBWNQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.26
Rot. Bonds8

About 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18898663) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18898663
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1nccs1
InChIInChI=1S/C21H23N3O4S2/c1-2-17(19(26)24-21-22-10-11-29-21)30-14-7-5-6-13(12-14)23-18(25)15-8-3-4-9-16(15)20(27)28/h3-7,10-12,15-17H,2,8-9H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyNWCITTBVZCBWNQ-UHFFFAOYSA-N
XLogP4.26
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895233
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
6-[[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898676
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299283
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896290
6-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897910
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895188

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18898663) is 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1nccs1.
What is the InChIKey of 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NWCITTBVZCBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-2-17(19(26)24-21-22-10-11-29-21)30-14-7-5-6-13(12-14)23-18(25)15-8-3-4-9-16(15)20(27)28/h3-7,10-12,15-17H,2,8-9H2,1H3,(H,23,25)(H,27,28)(H,22,24,26).
What are the key properties of 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 445.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18898663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).