N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C21H23N5O3S — CID 67329237

IUPACN-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27)
InChIKeyUABXGLFOIASIQY-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.02
Rot. Bonds6

About N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 67329237) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID67329237
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27)
InChIKeyUABXGLFOIASIQY-UHFFFAOYSA-N
XLogP2.02
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 67329237) is N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1.
What is the InChIKey of N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is UABXGLFOIASIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27).
What are the key properties of N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 67329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).