N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide

C17H18ClN6O3S+ — CID 58023394

IUPACN-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(Nc1ncc(Cl)cn1)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12
InChIInChI=1S/C17H17ClN6O3S/c18-12-9-19-17(20-10-12)22-16(25)15-21-13(14-3-1-2-4-24(14)15)11-23-5-7-28(26,27)8-6-23/h1-4,9-10H,5-8,11H2,(H,19,20,22,25)/p+1
InChIKeyJPCSDDIOIFQRKM-UHFFFAOYSA-O
MW421.89 g/mol
LogP-0.16
Rot. Bonds4

About N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide

N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide (PubChem CID 58023394) has the molecular formula C17H18ClN6O3S+ and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
PubChem CID58023394
Molecular FormulaC17H18ClN6O3S+
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC NameN-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(Nc1ncc(Cl)cn1)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12
InChIInChI=1S/C17H17ClN6O3S/c18-12-9-19-17(20-10-12)22-16(25)15-21-13(14-3-1-2-4-24(14)15)11-23-5-7-28(26,27)8-6-23/h1-4,9-10H,5-8,11H2,(H,19,20,22,25)/p+1
InChIKeyJPCSDDIOIFQRKM-UHFFFAOYSA-O
XLogP-0.16
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 58023395
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-pyrimidin-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 58023653
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(5-methyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 58023246
1-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-N-pyrimidin-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 69006631
N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
CID 162064119
1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyridin-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 58023852
1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 58023821
1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 58023813
1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-isoquinolin-5-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
CID 161363984
1-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-N-(2-methoxy-3-pyridinyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 69006322
1-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-N-(4-methoxy-6-methylpyrimidin-2-yl)imidazo[1,5-a]pyridine-3-carboxamide
CID 57436246
1-[(cyclobutylamino)methyl]imidazo[1,5-a]pyridine-3-carboxylic acid
CID 115144695

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide (CID 58023394) is N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide is O=C(Nc1ncc(Cl)cn1)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12.
What is the InChIKey of N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
The InChIKey is JPCSDDIOIFQRKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN6O3S/c18-12-9-19-17(20-10-12)22-16(25)15-21-13(14-3-1-2-4-24(14)15)11-23-5-7-28(26,27)8-6-23/h1-4,9-10H,5-8,11H2,(H,19,20,22,25)/p+1.
What are the key properties of N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide?
N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrimidin-2-yl)-1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 58023394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).