2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide

C16H16F3N3O3S — CID 97058404

IUPAC2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCC[C@@](O)(c2ccccc2)C(F)(F)F)cs1
InChIInChI=1S/C16H16F3N3O3S/c1-10(23)21-14-22-12(9-26-14)13(24)20-8-7-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,7-8H2,1H3,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyPXDPPAGPQACIKB-OAHLLOKOSA-N
MW387.38 g/mol
LogP2.67
Rot. Bonds6

About 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide

2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide (PubChem CID 97058404) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide
PubChem CID97058404
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCC[C@@](O)(c2ccccc2)C(F)(F)F)cs1
InChIInChI=1S/C16H16F3N3O3S/c1-10(23)21-14-22-12(9-26-14)13(24)20-8-7-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,7-8H2,1H3,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyPXDPPAGPQACIKB-OAHLLOKOSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 39058915
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
2-acetamido-N-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 55024347
3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39176012
2-acetamido-N-(2-methylprop-2-enyl)-1,3-thiazole-4-carboxamide
CID 114618458
2-acetamido-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 103712589
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905
2-acetamido-N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 103772744
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009749

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide (CID 97058404) is 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)NCC[C@@](O)(c2ccccc2)C(F)(F)F)cs1.
What is the InChIKey of 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PXDPPAGPQACIKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-10(23)21-14-22-12(9-26-14)13(24)20-8-7-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,7-8H2,1H3,(H,20,24)(H,21,22,23)/t15-/m1/s1.
What are the key properties of 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide?
2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 97058404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).