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

C17H18Cl2FN5OS — CID 91406152

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C17H18Cl2FN5OS/c1-25-14(15(18)23-24-25)12-7-13(27-16(12)19)17(26)22-11(8-21)6-9-3-2-4-10(20)5-9/h2-5,7,11,14-15H,6,8,21H2,1H3,(H,22,26)/t11-,14?,15?/m0/s1
InChIKeyTUSANIXSZAJWGS-QGLTVNCISA-N
MW430.34 g/mol
LogP3.76
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 91406152) has the molecular formula C17H18Cl2FN5OS and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID91406152
Molecular FormulaC17H18Cl2FN5OS
Molecular Weight430.34 g/mol
Exact Mass429.06
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C17H18Cl2FN5OS/c1-25-14(15(18)23-24-25)12-7-13(27-16(12)19)17(26)22-11(8-21)6-9-3-2-4-10(20)5-9/h2-5,7,11,14-15H,6,8,21H2,1H3,(H,22,26)/t11-,14?,15?/m0/s1
InChIKeyTUSANIXSZAJWGS-QGLTVNCISA-N
XLogP3.76
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 91406152) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is CN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is TUSANIXSZAJWGS-QGLTVNCISA-N. The full InChI is InChI=1S/C17H18Cl2FN5OS/c1-25-14(15(18)23-24-25)12-7-13(27-16(12)19)17(26)22-11(8-21)6-9-3-2-4-10(20)5-9/h2-5,7,11,14-15H,6,8,21H2,1H3,(H,22,26)/t11-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 430.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 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]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91406152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).