4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C22H23N5O4S — CID 67329323

IUPAC4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H23N5O4S/c1-26(17-11-12-32(30,31)13-17)21(29)16-9-5-14(6-10-16)18-3-2-4-19-23-22(25-27(18)19)24-20(28)15-7-8-15/h2-6,9-10,15,17H,7-8,11-13H2,1H3,(H,24,25,28)
InChIKeyMVZJDAIADOAREM-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 67329323) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID67329323
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H23N5O4S/c1-26(17-11-12-32(30,31)13-17)21(29)16-9-5-14(6-10-16)18-3-2-4-19-23-22(25-27(18)19)24-20(28)15-7-8-15/h2-6,9-10,15,17H,7-8,11-13H2,1H3,(H,24,25,28)
InChIKeyMVZJDAIADOAREM-UHFFFAOYSA-N
XLogP2.00
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 67329323) is 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is MVZJDAIADOAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-26(17-11-12-32(30,31)13-17)21(29)16-9-5-14(6-10-16)18-3-2-4-19-23-22(25-27(18)19)24-20(28)15-7-8-15/h2-6,9-10,15,17H,7-8,11-13H2,1H3,(H,24,25,28).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 453.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 67329323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).