N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide

C20H25N3O3S — CID 109173399

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(NCCCc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-23(18-10-13-27(25,26)15-18)20(24)17-9-12-22-19(14-17)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,12,14,18H,5,8,10-11,13,15H2,1H3,(H,21,22)
InChIKeyKZVQQBJBYIUUOI-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.39
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide (PubChem CID 109173399) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
PubChem CID109173399
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(NCCCc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-23(18-10-13-27(25,26)15-18)20(24)17-9-12-22-19(14-17)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,12,14,18H,5,8,10-11,13,15H2,1H3,(H,21,22)
InChIKeyKZVQQBJBYIUUOI-UHFFFAOYSA-N
XLogP2.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109214999
N-methyl-N-phenyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109174859
N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
CID 109173425
2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173427
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94173433
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
N-benzyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109169444
N-ethyl-N-phenyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109174862
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide (CID 109173399) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide is CN(C(=O)c1ccnc(NCCCc2ccccc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide?
The InChIKey is KZVQQBJBYIUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-23(18-10-13-27(25,26)15-18)20(24)17-9-12-22-19(14-17)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,12,14,18H,5,8,10-11,13,15H2,1H3,(H,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide is sourced from PubChem (CID 109173399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).