2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide

C15H17F2N3O2S — CID 125144469

IUPAC2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC[C@H](O)CCN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1
InChIInChI=1S/C15H17F2N3O2S/c1-9(21)3-4-20(2)14(22)13-8-23-15(19-13)18-12-6-10(16)5-11(17)7-12/h5-9,21H,3-4H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyMNEBMXUGGVHGLP-VIFPVBQESA-N
MW341.38 g/mol
LogP3.01
Rot. Bonds6

About 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide

2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 125144469) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID125144469
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC[C@H](O)CCN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1
InChIInChI=1S/C15H17F2N3O2S/c1-9(21)3-4-20(2)14(22)13-8-23-15(19-13)18-12-6-10(16)5-11(17)7-12/h5-9,21H,3-4H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyMNEBMXUGGVHGLP-VIFPVBQESA-N
XLogP3.01
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
2-acetamido-N-(3-amino-4-methylpentyl)-N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119659632
N-butyl-N-methyl-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 34421744
N-(3-hydroxybutyl)-N-methyl-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109477905
6-bromo-N-(3-hydroxybutyl)-N-methylpyridine-2-carboxamide
CID 103916984
N-(3,5-difluorophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115665697
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
2-(2-aminoethyl)-N-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120630619
4-amino-N-(3-hydroxybutyl)-N-methyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116673876
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
N-benzyl-2-(4-methoxyanilino)-N-methyl-1,3-thiazole-4-carboxamide
CID 1096806

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 125144469) is 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide is C[C@H](O)CCN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MNEBMXUGGVHGLP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-9(21)3-4-20(2)14(22)13-8-23-15(19-13)18-12-6-10(16)5-11(17)7-12/h5-9,21H,3-4H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoroanilino)-N-[(3S)-3-hydroxybutyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 125144469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).