N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide

C20H25N3O3S — CID 113014133

IUPACN-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
SMILESCCN(c1ccc(NC(=O)c2ccc(C)c(C)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-4-23(18-9-10-27(25,26)13-18)19-8-7-17(12-21-19)22-20(24)16-6-5-14(2)15(3)11-16/h5-8,11-12,18H,4,9-10,13H2,1-3H3,(H,22,24)
InChIKeyHRPIOCFSVTZDJT-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.96
Rot. Bonds5

About N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide

N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide (PubChem CID 113014133) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
PubChem CID113014133
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
SMILESCCN(c1ccc(NC(=O)c2ccc(C)c(C)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-4-23(18-9-10-27(25,26)13-18)19-8-7-17(12-21-19)22-20(24)16-6-5-14(2)15(3)11-16/h5-8,11-12,18H,4,9-10,13H2,1-3H3,(H,22,24)
InChIKeyHRPIOCFSVTZDJT-UHFFFAOYSA-N
XLogP2.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113013684
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113014143
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-2-methoxybenzamide
CID 113014130
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109160129
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
CID 113013695
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109159423
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
CID 109160107
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
CID 113013675
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide (CID 113014133) is N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide is CCN(c1ccc(NC(=O)c2ccc(C)c(C)c2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide?
The InChIKey is HRPIOCFSVTZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-23(18-9-10-27(25,26)13-18)19-8-7-17(12-21-19)22-20(24)16-6-5-14(2)15(3)11-16/h5-8,11-12,18H,4,9-10,13H2,1-3H3,(H,22,24).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide?
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 113014133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).