5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C18H16ClFN6O2S — CID 24987991

IUPAC5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(N3CCCNC3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClFN6O2S/c19-16-5-4-15(29-16)17(27)22-9-11-10-26(24-23-11)14-3-2-12(8-13(14)20)25-7-1-6-21-18(25)28/h2-5,8,10H,1,6-7,9H2,(H,21,28)(H,22,27)
InChIKeyYUMHMIRMMVSWBC-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.97
Rot. Bonds5

About 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24987991) has the molecular formula C18H16ClFN6O2S and a molecular weight of 434.88 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24987991
Molecular FormulaC18H16ClFN6O2S
Molecular Weight434.88 g/mol
Exact Mass434.07
IUPAC Name5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(N3CCCNC3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C18H16ClFN6O2S/c19-16-5-4-15(29-16)17(27)22-9-11-10-26(24-23-11)14-3-2-12(8-13(14)20)25-7-1-6-21-18(25)28/h2-5,8,10H,1,6-7,9H2,(H,21,28)(H,22,27)
InChIKeyYUMHMIRMMVSWBC-UHFFFAOYSA-N
XLogP2.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24987991) is 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(N3CCCNC3=O)cc2F)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YUMHMIRMMVSWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O2S/c19-16-5-4-15(29-16)17(27)22-9-11-10-26(24-23-11)14-3-2-12(8-13(14)20)25-7-1-6-21-18(25)28/h2-5,8,10H,1,6-7,9H2,(H,21,28)(H,22,27).
What are the key properties of 5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 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-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24987991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).