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

C19H18ClFN6O2S — CID 24987992

IUPAC5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCCN(c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)c(F)c2)C1=O
InChIInChI=1S/C19H18ClFN6O2S/c1-25-7-2-8-26(19(25)29)13-3-4-15(14(21)9-13)27-11-12(23-24-27)10-22-18(28)16-5-6-17(20)30-16/h3-6,9,11H,2,7-8,10H2,1H3,(H,22,28)
InChIKeySMHXSIQGMQVLFQ-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.31
Rot. Bonds5

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

5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24987992) has the molecular formula C19H18ClFN6O2S and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-fluoro-4-(3-methyl-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24987992
Molecular FormulaC19H18ClFN6O2S
Molecular Weight448.91 g/mol
Exact Mass448.09
IUPAC Name5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCCN(c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)c(F)c2)C1=O
InChIInChI=1S/C19H18ClFN6O2S/c1-25-7-2-8-26(19(25)29)13-3-4-15(14(21)9-13)27-11-12(23-24-27)10-22-18(28)16-5-6-17(20)30-16/h3-6,9,11H,2,7-8,10H2,1H3,(H,22,28)
InChIKeySMHXSIQGMQVLFQ-UHFFFAOYSA-N
XLogP3.31
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.31
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-(3-methyl-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24987992) is 5-chloro-N-[[1-[2-fluoro-4-(3-methyl-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-(3-methyl-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is CN1CCCN(c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)c(F)c2)C1=O.
What is the InChIKey of 5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is SMHXSIQGMQVLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2S/c1-25-7-2-8-26(19(25)29)13-3-4-15(14(21)9-13)27-11-12(23-24-27)10-22-18(28)16-5-6-17(20)30-16/h3-6,9,11H,2,7-8,10H2,1H3,(H,22,28).
What are the key properties of 5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.31, 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-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24987992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).