N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

C16H18FN3O2S — CID 124614619

IUPACN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)N[C@@H](C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2S/c1-9(8-13(21)11-4-6-12(17)7-5-11)19-15(22)14-10(2)20-23-16(14)18-3/h4-7,9,18H,8H2,1-3H3,(H,19,22)/t9-/m0/s1
InChIKeyHQCYNXMJWYXJDG-VIFPVBQESA-N
MW335.40 g/mol
LogP3.02
Rot. Bonds6

About N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (PubChem CID 124614619) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
PubChem CID124614619
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)N[C@@H](C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2S/c1-9(8-13(21)11-4-6-12(17)7-5-11)19-15(22)14-10(2)20-23-16(14)18-3/h4-7,9,18H,8H2,1-3H3,(H,19,22)/t9-/m0/s1
InChIKeyHQCYNXMJWYXJDG-VIFPVBQESA-N
XLogP3.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (CID 124614619) is N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is CNc1snc(C)c1C(=O)N[C@@H](C)CC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is HQCYNXMJWYXJDG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-9(8-13(21)11-4-6-12(17)7-5-11)19-15(22)14-10(2)20-23-16(14)18-3/h4-7,9,18H,8H2,1-3H3,(H,19,22)/t9-/m0/s1.
What are the key properties of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 124614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).