4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid

C15H20N2O3S — CID 80656609

IUPAC4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CC2=CCCCC2)n1
InChIInChI=1S/C15H20N2O3S/c18-13(9-11-5-2-1-3-6-11)17-15-16-12(10-21-15)7-4-8-14(19)20/h5,10H,1-4,6-9H2,(H,19,20)(H,16,17,18)
InChIKeyCDSWJEOGCACRCZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.38
Rot. Bonds7

About 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656609) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656609
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CC2=CCCCC2)n1
InChIInChI=1S/C15H20N2O3S/c18-13(9-11-5-2-1-3-6-11)17-15-16-12(10-21-15)7-4-8-14(19)20/h5,10H,1-4,6-9H2,(H,19,20)(H,16,17,18)
InChIKeyCDSWJEOGCACRCZ-UHFFFAOYSA-N
XLogP3.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656276
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
4-[2-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491
4-[2-[3-(oxolan-2-yl)propanoylamino]-1,3-thiazol-4-yl]butanoic acid
CID 80655149
N-[4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18135510
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208641
4-[2-(thiadiazole-5-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655852

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid (CID 80656609) is 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)CC2=CCCCC2)n1.
What is the InChIKey of 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is CDSWJEOGCACRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-13(9-11-5-2-1-3-6-11)17-15-16-12(10-21-15)7-4-8-14(19)20/h5,10H,1-4,6-9H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).