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

C16H18ClN3O3S — CID 122094987

IUPAC4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESCc1nc(NC(=O)NCCCC(=O)O)sc1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-10-13(9-11-5-2-3-6-12(11)17)24-16(19-10)20-15(23)18-8-4-7-14(21)22/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyFICITMWPJLRTCX-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.68
Rot. Bonds7

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

4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 122094987) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID122094987
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESCc1nc(NC(=O)NCCCC(=O)O)sc1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-10-13(9-11-5-2-3-6-12(11)17)24-16(19-10)20-15(23)18-8-4-7-14(21)22/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyFICITMWPJLRTCX-UHFFFAOYSA-N
XLogP3.68
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.68
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-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122094985
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 52699541
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[cyclopropyl(methyl)amino]acetamide
CID 86874999
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55895563
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55841292
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836971
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 60531739
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 126782049
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881
(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 55894944
(2S,5R)-5-(aminomethyl)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120788672

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (CID 122094987) is 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is Cc1nc(NC(=O)NCCCC(=O)O)sc1Cc1ccccc1Cl.
What is the InChIKey of 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is FICITMWPJLRTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-10-13(9-11-5-2-3-6-12(11)17)24-16(19-10)20-15(23)18-8-4-7-14(21)22/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 367.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122094987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).