N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide

C17H19ClFN5OS — CID 59193111

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1NNC(Cl)=C1c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H19ClFN5OS/c1-24-15(16(18)22-23-24)11-7-14(26-9-11)17(25)21-13(8-20)6-10-3-2-4-12(19)5-10/h2-5,7,9,13,22-23H,6,8,20H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyXCCUTMZYCQUHJV-ZDUSSCGKSA-N
MW395.89 g/mol
LogP2.01
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 59193111) has the molecular formula C17H19ClFN5OS and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID59193111
Molecular FormulaC17H19ClFN5OS
Molecular Weight395.89 g/mol
Exact Mass395.10
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1NNC(Cl)=C1c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H19ClFN5OS/c1-24-15(16(18)22-23-24)11-7-14(26-9-11)17(25)21-13(8-20)6-10-3-2-4-12(19)5-10/h2-5,7,9,13,22-23H,6,8,20H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyXCCUTMZYCQUHJV-ZDUSSCGKSA-N
XLogP2.01
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 59193111) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is CN1NNC(Cl)=C1c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is XCCUTMZYCQUHJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClFN5OS/c1-24-15(16(18)22-23-24)11-7-14(26-9-11)17(25)21-13(8-20)6-10-3-2-4-12(19)5-10/h2-5,7,9,13,22-23H,6,8,20H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 59193111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).