trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide

C20H23N5O3S2 — CID 167586404

IUPACtrans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)s3)n2n1
InChIInChI=1S/C20H23N5O3S2/c1-13-11-15(13)19(26)22-20-21-18-4-2-3-16(25(18)23-20)17-6-5-14(29-17)12-24-7-9-30(27,28)10-8-24/h2-6,13,15H,7-12H2,1H3,(H,22,23,26)/t13-,15-/m1/s1
InChIKeyHXDYSHIJNTZJNU-UKRRQHHQSA-N
MW445.57 g/mol
LogP2.28
Rot. Bonds5

About trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 167586404) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID167586404
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Nametrans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)s3)n2n1
InChIInChI=1S/C20H23N5O3S2/c1-13-11-15(13)19(26)22-20-21-18-4-2-3-16(25(18)23-20)17-6-5-14(29-17)12-24-7-9-30(27,28)10-8-24/h2-6,13,15H,7-12H2,1H3,(H,22,23,26)/t13-,15-/m1/s1
InChIKeyHXDYSHIJNTZJNU-UKRRQHHQSA-N
XLogP2.28
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Filgotinib
CID 49831257
Filgotinib Hydrochloride
CID 76963285
N-[5-[4-[[(1,1-dioxothiolan-3-yl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 67329237
N-(5-(4-(pyridin-3-ylmethylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 44625212
N-(5-(4-(thiophen-2-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 44626046
Cyclopropanecarboxylic acid (5-{4-[2-(1,1-dioxo-thiomorpholin-4-yl)-2-oxo-ethyl]-phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-amide
CID 58374636
N-(5-(4-(pyridin-2-ylmethylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 58374811
N-[5-[4-[(3-ethylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 138674138
N-[5-[4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 138674139
N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide
CID 138674151
N-(6-methylpyridin-2-yl)-1-[6-(thiophen-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 29576571
N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]phenyl]-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl]cyclopropanecarboxamide
CID 117072110

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide (CID 167586404) is trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)s3)n2n1.
What is the InChIKey of trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is HXDYSHIJNTZJNU-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-11-15(13)19(26)22-20-21-18-4-2-3-16(25(18)23-20)17-6-5-14(29-17)12-24-7-9-30(27,28)10-8-24/h2-6,13,15H,7-12H2,1H3,(H,22,23,26)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 167586404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).