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

C18H20FN5OS — CID 67066153

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
SMILESCc1nnn(C)c1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C18H20FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15H,7,9,20H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyHFHDMVMXVMODCO-HNNXBMFYSA-N
MW373.46 g/mol
LogP2.29
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide (PubChem CID 67066153) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
PubChem CID67066153
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide
SMILESCc1nnn(C)c1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1
InChIInChI=1S/C18H20FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15H,7,9,20H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyHFHDMVMXVMODCO-HNNXBMFYSA-N
XLogP2.29
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide (CID 67066153) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide is Cc1nnn(C)c1-c1csc(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-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is HFHDMVMXVMODCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15H,7,9,20H2,1-2H3,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 2.29, 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]-4-(3,5-dimethyltriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 67066153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).