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

C21H25N5O3S+2 — CID 117072110

IUPACN-[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
SMILESO=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)[n+]2[nH]1)C1CC1
InChIInChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/p+2
InChIKeyRIJLVEAXPNLDTC-UHFFFAOYSA-P
MW427.53 g/mol
LogP-0.02
Rot. Bonds5

About 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

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 (PubChem CID 117072110) has the molecular formula C21H25N5O3S+2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID117072110
Molecular FormulaC21H25N5O3S+2
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[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
SMILESO=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)[n+]2[nH]1)C1CC1
InChIInChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/p+2
InChIKeyRIJLVEAXPNLDTC-UHFFFAOYSA-P
XLogP-0.02
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)[n+]2[nH]1)C1CC1.
What is the InChIKey of 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?
The InChIKey is RIJLVEAXPNLDTC-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/p+2.
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 117072110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).