(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

C21H21F4N5O3S — CID 178113480

IUPAC(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
SMILESCN(C[C@@H](N)CO)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C21H21F4N5O3S/c1-30(9-13(26)10-31)18(32)17(21(23,24)25)11-2-7-15-16(8-11)34-20(28-15)29-19(33)27-14-5-3-12(22)4-6-14/h2-8,13,17,31H,9-10,26H2,1H3,(H2,27,28,29,33)/t13-,17-/m1/s1
InChIKeyHUOWXDDYGLGIJQ-CXAGYDPISA-N
MW499.49 g/mol
LogP3.50
Rot. Bonds7

About (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (PubChem CID 178113480) has the molecular formula C21H21F4N5O3S and a molecular weight of 499.49 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
PubChem CID178113480
Molecular FormulaC21H21F4N5O3S
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC Name(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
SMILESCN(C[C@@H](N)CO)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C21H21F4N5O3S/c1-30(9-13(26)10-31)18(32)17(21(23,24)25)11-2-7-15-16(8-11)34-20(28-15)29-19(33)27-14-5-3-12(22)4-6-14/h2-8,13,17,31H,9-10,26H2,1H3,(H2,27,28,29,33)/t13-,17-/m1/s1
InChIKeyHUOWXDDYGLGIJQ-CXAGYDPISA-N
XLogP3.50
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
CID 178113833
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668
1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113623
1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113831

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (CID 178113480) is (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is CN(C[C@@H](N)CO)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F.
What is the InChIKey of (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The InChIKey is HUOWXDDYGLGIJQ-CXAGYDPISA-N. The full InChI is InChI=1S/C21H21F4N5O3S/c1-30(9-13(26)10-31)18(32)17(21(23,24)25)11-2-7-15-16(8-11)34-20(28-15)29-19(33)27-14-5-3-12(22)4-6-14/h2-8,13,17,31H,9-10,26H2,1H3,(H2,27,28,29,33)/t13-,17-/m1/s1.
What are the key properties of (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide has a molecular weight of 499.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is sourced from PubChem (CID 178113480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).