4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid

C18H22N2O3S — CID 97323988

IUPAC4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid
SMILESCC(C)c1nc([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C18H22N2O3S/c1-11(2)17-20-15(10-24-17)12(3)19-16(21)9-6-13-4-7-14(8-5-13)18(22)23/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyFPDGHDHOGFOJPR-LBPRGKRZSA-N
MW346.45 g/mol
LogP3.77
Rot. Bonds7

About 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid

4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid (PubChem CID 97323988) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid
PubChem CID97323988
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid
SMILESCC(C)c1nc([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C18H22N2O3S/c1-11(2)17-20-15(10-24-17)12(3)19-16(21)9-6-13-4-7-14(8-5-13)18(22)23/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyFPDGHDHOGFOJPR-LBPRGKRZSA-N
XLogP3.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic 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

4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N-[4-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 64557853
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 108737245
4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 56894427
4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119179775
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 86951195
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 100671691
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119186415
3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
CID 119221299
4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid
CID 120550700

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid (CID 97323988) is 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid is CC(C)c1nc([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid?
The InChIKey is FPDGHDHOGFOJPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(2)17-20-15(10-24-17)12(3)19-16(21)9-6-13-4-7-14(8-5-13)18(22)23/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid?
4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]benzoic acid is sourced from PubChem (CID 97323988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).