2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide

C16H20FN3O3S2 — CID 119956534

IUPAC2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
SMILESCc1ccc(Cc2cnc(NC(=O)C(N)CCS(C)(=O)=O)s2)cc1F
InChIInChI=1S/C16H20FN3O3S2/c1-10-3-4-11(8-13(10)17)7-12-9-19-16(24-12)20-15(21)14(18)5-6-25(2,22)23/h3-4,8-9,14H,5-7,18H2,1-2H3,(H,19,20,21)
InChIKeyLNTAXTJJMQHZIT-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.88
Rot. Bonds7

About 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide

2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide (PubChem CID 119956534) has the molecular formula C16H20FN3O3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
PubChem CID119956534
Molecular FormulaC16H20FN3O3S2
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC Name2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
SMILESCc1ccc(Cc2cnc(NC(=O)C(N)CCS(C)(=O)=O)s2)cc1F
InChIInChI=1S/C16H20FN3O3S2/c1-10-3-4-11(8-13(10)17)7-12-9-19-16(24-12)20-15(21)14(18)5-6-25(2,22)23/h3-4,8-9,14H,5-7,18H2,1-2H3,(H,19,20,21)
InChIKeyLNTAXTJJMQHZIT-UHFFFAOYSA-N
XLogP1.88
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956531
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956995
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 97351303
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 37149211
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
2-amino-4-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 119956548
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680
4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 37149041

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide (CID 119956534) is 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide is Cc1ccc(Cc2cnc(NC(=O)C(N)CCS(C)(=O)=O)s2)cc1F.
What is the InChIKey of 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide?
The InChIKey is LNTAXTJJMQHZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S2/c1-10-3-4-11(8-13(10)17)7-12-9-19-16(24-12)20-15(21)14(18)5-6-25(2,22)23/h3-4,8-9,14H,5-7,18H2,1-2H3,(H,19,20,21).
What are the key properties of 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide?
2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide has a molecular weight of 385.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119956534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).