N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide

C18H21N3O3S — CID 113013675

IUPACN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C18H21N3O3S/c1-13-5-3-4-6-16(13)18(22)20-14-7-8-17(19-11-14)21(2)15-9-10-25(23,24)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyNVIGJSLZKXUUIB-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.27
Rot. Bonds4

About N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide (PubChem CID 113013675) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
PubChem CID113013675
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C18H21N3O3S/c1-13-5-3-4-6-16(13)18(22)20-14-7-8-17(19-11-14)21(2)15-9-10-25(23,24)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyNVIGJSLZKXUUIB-UHFFFAOYSA-N
XLogP2.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.27
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)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]cyclopropanecarboxamide
CID 113013665
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]propanamide
CID 113013662
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
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-phenoxyacetamide
CID 113013692
1-cyclohexyl-3-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]urea
CID 113013709
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-2-methoxybenzamide
CID 113014130
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113013706
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]pentanamide
CID 113013666

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide (CID 113013675) is N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)nc1.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide?
The InChIKey is NVIGJSLZKXUUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-5-3-4-6-16(13)18(22)20-14-7-8-17(19-11-14)21(2)15-9-10-25(23,24)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide?
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 2.27, 4 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)-methylamino]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 113013675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).