5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C19H17ClFN5O2S — CID 24987993

IUPAC5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(N3CCCCC3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClFN5O2S/c20-17-7-6-16(29-17)19(28)22-10-12-11-26(24-23-12)15-5-4-13(9-14(15)21)25-8-2-1-3-18(25)27/h4-7,9,11H,1-3,8,10H2,(H,22,28)
InChIKeyUTONCGBWJKLASU-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.57
Rot. Bonds5

About 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24987993) has the molecular formula C19H17ClFN5O2S and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24987993
Molecular FormulaC19H17ClFN5O2S
Molecular Weight433.90 g/mol
Exact Mass433.08
IUPAC Name5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(N3CCCCC3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClFN5O2S/c20-17-7-6-16(29-17)19(28)22-10-12-11-26(24-23-12)15-5-4-13(9-14(15)21)25-8-2-1-3-18(25)27/h4-7,9,11H,1-3,8,10H2,(H,22,28)
InChIKeyUTONCGBWJKLASU-UHFFFAOYSA-N
XLogP3.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24987993) is 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(N3CCCCC3=O)cc2F)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is UTONCGBWJKLASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2S/c20-17-7-6-16(29-17)19(28)22-10-12-11-26(24-23-12)15-5-4-13(9-14(15)21)25-8-2-1-3-18(25)27/h4-7,9,11H,1-3,8,10H2,(H,22,28).
What are the key properties of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24987993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).