(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide

C15H18FN3O2S — CID 119271820

IUPAC(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H](N)C(C)C)n2)cc1F
InChIInChI=1S/C15H18FN3O2S/c1-8(2)13(17)14(20)19-15-18-11(7-22-15)9-4-5-12(21-3)10(16)6-9/h4-8,13H,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyIETZDLYUFDLOHF-ZDUSSCGKSA-N
MW323.39 g/mol
LogP2.88
Rot. Bonds5

About (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 119271820) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID119271820
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H](N)C(C)C)n2)cc1F
InChIInChI=1S/C15H18FN3O2S/c1-8(2)13(17)14(20)19-15-18-11(7-22-15)9-4-5-12(21-3)10(16)6-9/h4-8,13H,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyIETZDLYUFDLOHF-ZDUSSCGKSA-N
XLogP2.88
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119272131
N-[1-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56549825
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
2-amino-3-methyl-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119270264
1-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119271809
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274
2,4-dichloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55382203
3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119690539
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 119271820) is (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is COc1ccc(-c2csc(NC(=O)[C@@H](N)C(C)C)n2)cc1F.
What is the InChIKey of (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is IETZDLYUFDLOHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-8(2)13(17)14(20)19-15-18-11(7-22-15)9-4-5-12(21-3)10(16)6-9/h4-8,13H,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 323.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 119271820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).