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

C17H18Cl2FN5OS — CID 59193109

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1NNC(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/h2-5,7,11,23-24H,6,8,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyLPYVOYZAUXJMAX-NSHDSACASA-N
MW430.34 g/mol
LogP2.66
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 59193109) 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-1,2-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-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID59193109
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-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1NNC(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/h2-5,7,11,23-24H,6,8,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyLPYVOYZAUXJMAX-NSHDSACASA-N
XLogP2.66
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 52.66
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]-5-chloro-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]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 59193109) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-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]-5-chloro-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]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is CN1NNC(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-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is LPYVOYZAUXJMAX-NSHDSACASA-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/h2-5,7,11,23-24H,6,8,21H2,1H3,(H,22,26)/t11-/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-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 430.34 g/mol, XLogP of 2.66, 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]-5-chloro-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 59193109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).