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

C12H17N3O3S — CID 81242593

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
SMILESCNc1ccncc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-13-11-2-4-14-7-10(11)12(16)15-6-9-3-5-19(17,18)8-9/h2,4,7,9H,3,5-6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCMYCWFLQKRMLSV-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.29
Rot. Bonds4

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

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide (PubChem CID 81242593) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
PubChem CID81242593
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
SMILESCNc1ccncc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-13-11-2-4-14-7-10(11)12(16)15-6-9-3-5-19(17,18)8-9/h2,4,7,9H,3,5-6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCMYCWFLQKRMLSV-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
4-(methylamino)-N-[(1-methylpiperidin-3-yl)methyl]pyridine-3-carboxamide
CID 81243360
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
N-(cyclopentylmethyl)-4-hydrazinylpyridine-3-carboxamide
CID 81256785
N-(cyclopentylmethyl)-4-(ethylamino)pyridine-3-carboxamide
CID 81236600
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
CID 105070801
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide (CID 81242593) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide is CNc1ccncc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide?
The InChIKey is CMYCWFLQKRMLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-13-11-2-4-14-7-10(11)12(16)15-6-9-3-5-19(17,18)8-9/h2,4,7,9H,3,5-6,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 0.29, 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-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 81242593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).