5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide

C12H17N3O3S — CID 63722542

IUPAC5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(CN)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-12(4-5-19(17,18)8-12)15-11(16)10-3-2-9(6-13)7-14-10/h2-3,7H,4-6,8,13H2,1H3,(H,15,16)
InChIKeyJTOCQQOEZBUJCD-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.15
Rot. Bonds3

About 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide

5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide (PubChem CID 63722542) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
PubChem CID63722542
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(CN)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-12(4-5-19(17,18)8-12)15-11(16)10-3-2-9(6-13)7-14-10/h2-3,7H,4-6,8,13H2,1H3,(H,15,16)
InChIKeyJTOCQQOEZBUJCD-UHFFFAOYSA-N
XLogP-0.15
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide (CID 63722542) is 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide is CC1(NC(=O)c2ccc(CN)cn2)CCS(=O)(=O)C1.
What is the InChIKey of 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The InChIKey is JTOCQQOEZBUJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(4-5-19(17,18)8-12)15-11(16)10-3-2-9(6-13)7-14-10/h2-3,7H,4-6,8,13H2,1H3,(H,15,16).
What are the key properties of 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide has a molecular weight of 283.35 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 63722542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).