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

C11H15N3O3S — CID 81039827

IUPAC2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
SMILESNc1cc(C(=O)NCC2CCCS2(=O)=O)ccn1
InChIInChI=1S/C11H15N3O3S/c12-10-6-8(3-4-13-10)11(15)14-7-9-2-1-5-18(9,16)17/h3-4,6,9H,1-2,5,7H2,(H2,12,13)(H,14,15)
InChIKeyBJEZKHQGVXEISD-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.03
Rot. Bonds3

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

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide (PubChem CID 81039827) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
PubChem CID81039827
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
SMILESNc1cc(C(=O)NCC2CCCS2(=O)=O)ccn1
InChIInChI=1S/C11H15N3O3S/c12-10-6-8(3-4-13-10)11(15)14-7-9-2-1-5-18(9,16)17/h3-4,6,9H,1-2,5,7H2,(H2,12,13)(H,14,15)
InChIKeyBJEZKHQGVXEISD-UHFFFAOYSA-N
XLogP-0.03
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
2-amino-N-(2-cyclopentylethyl)pyridine-4-carboxamide
CID 62161813
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide
CID 81041211
2-amino-N-cyclopentylpyridine-4-carboxamide
CID 62154850
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607768

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide (CID 81039827) is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide is Nc1cc(C(=O)NCC2CCCS2(=O)=O)ccn1.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide?
The InChIKey is BJEZKHQGVXEISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c12-10-6-8(3-4-13-10)11(15)14-7-9-2-1-5-18(9,16)17/h3-4,6,9H,1-2,5,7H2,(H2,12,13)(H,14,15).
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide?
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide has a molecular weight of 269.33 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 81039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).