1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide

C17H22N5O2S2+ — CID 7475793

IUPAC1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide
SMILESCc1nc2sc(C(c3sccc3C)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
InChIInChI=1S/C17H21N5O2S2/c1-9-5-8-25-13(9)12(21-6-3-11(4-7-21)15(18)23)14-16(24)22-17(26-14)19-10(2)20-22/h5,8,11-12,24H,3-4,6-7H2,1-2H3,(H2,18,23)/p+1
InChIKeyDXCIPMVURRQGAO-UHFFFAOYSA-O
MW392.53 g/mol
LogP1.04
Rot. Bonds4

About 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide

1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7475793) has the molecular formula C17H22N5O2S2+ and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7475793
Molecular FormulaC17H22N5O2S2+
Molecular Weight392.53 g/mol
Exact Mass392.12
IUPAC Name1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide
SMILESCc1nc2sc(C(c3sccc3C)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
InChIInChI=1S/C17H21N5O2S2/c1-9-5-8-25-13(9)12(21-6-3-11(4-7-21)15(18)23)14-16(24)22-17(26-14)19-10(2)20-22/h5,8,11-12,24H,3-4,6-7H2,1-2H3,(H2,18,23)/p+1
InChIKeyDXCIPMVURRQGAO-UHFFFAOYSA-O
XLogP1.04
TPSA97.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide (CID 7475793) is 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide is Cc1nc2sc(C(c3sccc3C)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1.
What is the InChIKey of 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is DXCIPMVURRQGAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O2S2/c1-9-5-8-25-13(9)12(21-6-3-11(4-7-21)15(18)23)14-16(24)22-17(26-14)19-10(2)20-22/h5,8,11-12,24H,3-4,6-7H2,1-2H3,(H2,18,23)/p+1.
What are the key properties of 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide?
1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7475793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).