N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide

C17H18FN5OS — CID 71072671

IUPACN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
SMILESCn1ncnc1-c1csc(C(=O)NC(CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FN5OS/c1-23-16(20-10-21-23)12-7-15(25-9-12)17(24)22-14(8-19)6-11-3-2-4-13(18)5-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,22,24)
InChIKeyZZWWHLHLEWSYQM-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds6

About N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide (PubChem CID 71072671) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
PubChem CID71072671
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
SMILESCn1ncnc1-c1csc(C(=O)NC(CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FN5OS/c1-23-16(20-10-21-23)12-7-15(25-9-12)17(24)22-14(8-19)6-11-3-2-4-13(18)5-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,22,24)
InChIKeyZZWWHLHLEWSYQM-UHFFFAOYSA-N
XLogP1.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355000
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
(2S)-3-(2-fluorophenyl)-2-N-[4-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]propane-1,2-diamine
CID 150236387
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 58282795
N-[(2R)-1-amino-3-phenylpropan-2-yl]-3-chloro-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 25051158
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355011
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24994372
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
CID 163287306
N-(1-amino-3-phenylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102089
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-methyl-5-(5-methyl-7-oxo-6,8-dihydro-1,5-naphthyridin-4-yl)thiophene-3-carboxamide
CID 175115277
N-(1-amino-3-phenylpropan-2-yl)-2,4-difluorobenzamide
CID 63754320

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide (CID 71072671) is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide is Cn1ncnc1-c1csc(C(=O)NC(CN)Cc2cccc(F)c2)c1.
What is the InChIKey of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
The InChIKey is ZZWWHLHLEWSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-23-16(20-10-21-23)12-7-15(25-9-12)17(24)22-14(8-19)6-11-3-2-4-13(18)5-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,22,24).
What are the key properties of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide?
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71072671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).