N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide

C12H17N3O3S — CID 105070801

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
SMILESCNc1cnccc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H17N3O3S/c1-13-11-8-14-5-4-10(11)12(16)15-7-9-3-2-6-19(9,17)18/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyWHSLQUZQNWZVOI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.43
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide

N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide (PubChem CID 105070801) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
PubChem CID105070801
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
SMILESCNc1cnccc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H17N3O3S/c1-13-11-8-14-5-4-10(11)12(16)15-7-9-3-2-6-19(9,17)18/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyWHSLQUZQNWZVOI-UHFFFAOYSA-N
XLogP0.43
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methylamino)-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-4-carboxamide
CID 114138605
3-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 105068087
N-ethyl-3-(methylamino)pyridine-4-carboxamide
CID 105068179
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81242593
N-cyclopropyl-3-(methylamino)pyridine-4-carboxamide
CID 105068162
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
3-(methylamino)-N-[[1-(2-methylpropyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 105070730
N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 126807133
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
4-(methylamino)-N-[(1-methylpiperidin-3-yl)methyl]pyridine-3-carboxamide
CID 81243360

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide (CID 105070801) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide is CNc1cnccc1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide?
The InChIKey is WHSLQUZQNWZVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-13-11-8-14-5-4-10(11)12(16)15-7-9-3-2-6-19(9,17)18/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 105070801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).