4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid

C17H20ClN3O3S — CID 122001200

IUPAC4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C17H20ClN3O3S/c1-10-15(11(2)21-17(24)19-9-3-4-14(22)23)25-16(20-10)12-5-7-13(18)8-6-12/h5-8,11H,3-4,9H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyGHJNRNDBORCVPP-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.00
Rot. Bonds7

About 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid

4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid (PubChem CID 122001200) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid
PubChem CID122001200
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C17H20ClN3O3S/c1-10-15(11(2)21-17(24)19-9-3-4-14(22)23)25-16(20-10)12-5-7-13(18)8-6-12/h5-8,11H,3-4,9H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyGHJNRNDBORCVPP-UHFFFAOYSA-N
XLogP4.00
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-(2-hydroxyethyl)urea
CID 95759999
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119778537
(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]propanamide
CID 119320638
N-[(1S)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methoxyacetamide
CID 95339303
4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid
CID 122023171
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119778561
2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-methylpentanamide;hydrochloride
CID 119778553
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-ethoxybutanamide
CID 86896581
N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119778547
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 29134816
3-chloro-N-[(1R)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 99812966
(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide
CID 119320646

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid (CID 122001200) is 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(C)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid?
The InChIKey is GHJNRNDBORCVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-10-15(11(2)21-17(24)19-9-3-4-14(22)23)25-16(20-10)12-5-7-13(18)8-6-12/h5-8,11H,3-4,9H2,1-2H3,(H,22,23)(H2,19,21,24).
What are the key properties of 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid?
4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid has a molecular weight of 381.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122001200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).