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

C17H18FN5OS — CID 71072730

IUPACN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nncc1-c1csc(C(=O)NC(CN)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN5OS/c1-23-15(9-20-22-23)12-7-16(25-10-12)17(24)21-14(8-19)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,21,24)
InChIKeyWPRKVAHFYQCFKL-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds6

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

N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide (PubChem CID 71072730) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
PubChem CID71072730
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nncc1-c1csc(C(=O)NC(CN)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN5OS/c1-23-15(9-20-22-23)12-7-16(25-10-12)17(24)21-14(8-19)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,21,24)
InChIKeyWPRKVAHFYQCFKL-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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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide (CID 71072730) is N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide is Cn1nncc1-c1csc(C(=O)NC(CN)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is WPRKVAHFYQCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-23-15(9-20-22-23)12-7-16(25-10-12)17(24)21-14(8-19)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,14H,6,8,19H2,1H3,(H,21,24).
What are the key properties of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-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-(4-fluorophenyl)propan-2-yl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).