N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide

C14H14F3N3O2S — CID 178113671

IUPACN-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide
SMILESNc1nc2ccc(C(O)(CNC(=O)C3CC3)C(F)(F)F)cc2s1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13(22,6-19-11(21)7-1-2-7)8-3-4-9-10(5-8)23-12(18)20-9/h3-5,7,22H,1-2,6H2,(H2,18,20)(H,19,21)
InChIKeyRGIPGFNRMMTVQH-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.15
Rot. Bonds4

About N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide

N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide (PubChem CID 178113671) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide
PubChem CID178113671
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC NameN-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide
SMILESNc1nc2ccc(C(O)(CNC(=O)C3CC3)C(F)(F)F)cc2s1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13(22,6-19-11(21)7-1-2-7)8-3-4-9-10(5-8)23-12(18)20-9/h3-5,7,22H,1-2,6H2,(H2,18,20)(H,19,21)
InChIKeyRGIPGFNRMMTVQH-UHFFFAOYSA-N
XLogP2.15
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
CID 142253716
cis-(1R,3S)-3-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106322796
N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]cyclopropanecarboxamide
CID 57307039
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
2-amino-N-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
2-amino-N-(thiolan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103063030
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
2-amino-N-(cyclopropylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349726
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 99979795
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide (CID 178113671) is N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide is Nc1nc2ccc(C(O)(CNC(=O)C3CC3)C(F)(F)F)cc2s1.
What is the InChIKey of N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide?
The InChIKey is RGIPGFNRMMTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)13(22,6-19-11(21)7-1-2-7)8-3-4-9-10(5-8)23-12(18)20-9/h3-5,7,22H,1-2,6H2,(H2,18,20)(H,19,21).
What are the key properties of N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide?
N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide is sourced from PubChem (CID 178113671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).