3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide

C18H29N5O2S — CID 167861292

IUPAC3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide
SMILESCOCc1nc2n(n1)CC(NC(=O)N1CCCSCC1C1CCC1)CC2
InChIInChI=1S/C18H29N5O2S/c1-25-11-16-20-17-7-6-14(10-23(17)21-16)19-18(24)22-8-3-9-26-12-15(22)13-4-2-5-13/h13-15H,2-12H2,1H3,(H,19,24)
InChIKeyUHLWVFFORVOJIM-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.06
Rot. Bonds4

About 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide

3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide (PubChem CID 167861292) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide
PubChem CID167861292
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide
SMILESCOCc1nc2n(n1)CC(NC(=O)N1CCCSCC1C1CCC1)CC2
InChIInChI=1S/C18H29N5O2S/c1-25-11-16-20-17-7-6-14(10-23(17)21-16)19-18(24)22-8-3-9-26-12-15(22)13-4-2-5-13/h13-15H,2-12H2,1H3,(H,19,24)
InChIKeyUHLWVFFORVOJIM-UHFFFAOYSA-N
XLogP2.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide (CID 167861292) is 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide is COCc1nc2n(n1)CC(NC(=O)N1CCCSCC1C1CCC1)CC2.
What is the InChIKey of 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide?
The InChIKey is UHLWVFFORVOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-25-11-16-20-17-7-6-14(10-23(17)21-16)19-18(24)22-8-3-9-26-12-15(22)13-4-2-5-13/h13-15H,2-12H2,1H3,(H,19,24).
What are the key properties of 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide?
3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 167861292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).