4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid

C15H17N3O3S — CID 18322950

IUPAC4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C15H17N3O3S/c19-13(20)8-4-7-12-10-22-15(17-12)18-14(21)16-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyXBWFDZIDSWAQCE-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.87
Rot. Bonds7

About 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 18322950) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID18322950
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C15H17N3O3S/c19-13(20)8-4-7-12-10-22-15(17-12)18-14(21)16-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyXBWFDZIDSWAQCE-UHFFFAOYSA-N
XLogP2.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656079
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
N-[5-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]pentyl]-2-[(4-fluorophenyl)methoxy]acetamide
CID 87804784
1-benzyl-3-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]urea
CID 110397912
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655849
4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 18322950) is 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)NCc2ccccc2)n1.
What is the InChIKey of 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is XBWFDZIDSWAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13(20)8-4-7-12-10-22-15(17-12)18-14(21)16-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 319.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 18322950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).