N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride

C16H21ClF3N3O2S — CID 120605466

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCCCC(=O)N1CSCC1C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C16H20F3N3O2S.ClH/c1-2-3-14(23)22-9-25-8-13(22)15(24)21-12-5-10(7-20)4-11(6-12)16(17,18)19;/h4-6,13H,2-3,7-9,20H2,1H3,(H,21,24);1H
InChIKeyDUWTWKPZHZBNOD-UHFFFAOYSA-N
MW411.88 g/mol
LogP3.23
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 120605466) has the molecular formula C16H21ClF3N3O2S and a molecular weight of 411.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID120605466
Molecular FormulaC16H21ClF3N3O2S
Molecular Weight411.88 g/mol
Exact Mass411.10
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCCCC(=O)N1CSCC1C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C16H20F3N3O2S.ClH/c1-2-3-14(23)22-9-25-8-13(22)15(24)21-12-5-10(7-20)4-11(6-12)16(17,18)19;/h4-6,13H,2-3,7-9,20H2,1H3,(H,21,24);1H
InChIKeyDUWTWKPZHZBNOD-UHFFFAOYSA-N
XLogP3.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
(4R)-3-butanoyl-N-(2-chloro-5-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 124505916
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-ethyl-2-methylcyclopropane-1-carboxamide
CID 120605277
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]oxolane-3-carboxamide;hydrochloride
CID 120605354
2-methyl-5-[(3-pentanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119255264
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 120604991
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 120605466) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride is CCCC(=O)N1CSCC1C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is DUWTWKPZHZBNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S.ClH/c1-2-3-14(23)22-9-25-8-13(22)15(24)21-12-5-10(7-20)4-11(6-12)16(17,18)19;/h4-6,13H,2-3,7-9,20H2,1H3,(H,21,24);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 411.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120605466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).