3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C15H14F3N3O3S — CID 122074623

IUPAC3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-1-9(2-4-10)7-11-8-20-14(25-11)21-13(24)19-6-5-12(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,20,21,24)
InChIKeyKPAVLWWHRSDNDL-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.35
Rot. Bonds6

About 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122074623) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122074623
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Name3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-1-9(2-4-10)7-11-8-20-14(25-11)21-13(24)19-6-5-12(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,20,21,24)
InChIKeyKPAVLWWHRSDNDL-UHFFFAOYSA-N
XLogP3.35
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122074596
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122091221
4-amino-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 119278170
6-acetamido-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
CID 78843663
(2S)-2-amino-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 119278159
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 30684704
(2R)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1,4-dithiane-2-carboxamide
CID 99813925
2-(cyclopropylmethylamino)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 119702595
2-amino-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pentanamide
CID 119278166

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 122074623) is 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is KPAVLWWHRSDNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-1-9(2-4-10)7-11-8-20-14(25-11)21-13(24)19-6-5-12(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122074623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).