2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide

C17H27N3O3S — CID 109174101

IUPAC2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
SMILESCCCCN(C)c1cc(C(=O)N(CC)C2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C17H27N3O3S/c1-4-6-10-19(3)16-12-14(7-9-18-16)17(21)20(5-2)15-8-11-24(22,23)13-15/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3
InChIKeyPNNBOXPWKFWHDL-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.97
Rot. Bonds7

About 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide

2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide (PubChem CID 109174101) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
PubChem CID109174101
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
SMILESCCCCN(C)c1cc(C(=O)N(CC)C2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C17H27N3O3S/c1-4-6-10-19(3)16-12-14(7-9-18-16)17(21)20(5-2)15-8-11-24(22,23)13-15/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3
InChIKeyPNNBOXPWKFWHDL-UHFFFAOYSA-N
XLogP1.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352684
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N,N-dipropylpyridine-4-carboxamide
CID 109173463
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide
CID 109084037
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079803
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The IUPAC name of 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide (CID 109174101) is 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The canonical SMILES for 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide is CCCCN(C)c1cc(C(=O)N(CC)C2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The InChIKey is PNNBOXPWKFWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-6-10-19(3)16-12-14(7-9-18-16)17(21)20(5-2)15-8-11-24(22,23)13-15/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3.
What are the key properties of 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 109174101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).