(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide

C17H15F2N3OS — CID 122647143

IUPAC(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2sncc2c1
InChIInChI=1S/C17H15F2N3OS/c1-22(14-2-3-16-11(7-14)9-21-24-16)17(23)15(20)6-10-4-12(18)8-13(19)5-10/h2-5,7-9,15H,6,20H2,1H3/t15-/m0/s1
InChIKeyMATGSSFTEDWBRJ-HNNXBMFYSA-N
MW347.39 g/mol
LogP3.11
Rot. Bonds4

About (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide

(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide (PubChem CID 122647143) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide
PubChem CID122647143
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2sncc2c1
InChIInChI=1S/C17H15F2N3OS/c1-22(14-2-3-16-11(7-14)9-21-24-16)17(23)15(20)6-10-4-12(18)8-13(19)5-10/h2-5,7-9,15H,6,20H2,1H3/t15-/m0/s1
InChIKeyMATGSSFTEDWBRJ-HNNXBMFYSA-N
XLogP3.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{3-[(Butan-2-YL)carbamoyl]phenyl}-1,2-benzothiazole-3-carboxamide
CID 16030944
N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide
CID 99833367
[1-[1,2-Benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 122640298
[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 134329018
tert-butyl N-[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134329019
[1-[1,2-Benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 134329020
tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 140850649
2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175963
1-(1,2-Benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 174498338
N-[4-fluoro-5-(5-fluoro-1,2-benzothiazol-6-yl)-2-methylphenyl]acetamide
CID 178612258
N-[2-(1,2-benzothiazol-5-ylamino)-2-oxoethyl]-3,5-difluorobenzamide
CID 99792518
2-(1,2-benzothiazol-5-ylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 99799572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide (CID 122647143) is (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide is CN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2sncc2c1.
What is the InChIKey of (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide?
The InChIKey is MATGSSFTEDWBRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-22(14-2-3-16-11(7-14)9-21-24-16)17(23)15(20)6-10-4-12(18)8-13(19)5-10/h2-5,7-9,15H,6,20H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide?
(2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide has a molecular weight of 347.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,2-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 122647143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).