5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

C18H20ClN3O3S — CID 109190084

IUPAC5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(NCc2ccc(Cl)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c1-22(16-8-9-26(24,25)12-16)18(23)17-7-6-15(11-21-17)20-10-13-2-4-14(19)5-3-13/h2-7,11,16,20H,8-10,12H2,1H3
InChIKeyMSXCZKXNSFUTRY-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.61
Rot. Bonds5

About 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (PubChem CID 109190084) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
PubChem CID109190084
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(NCc2ccc(Cl)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c1-22(16-8-9-26(24,25)12-16)18(23)17-7-6-15(11-21-17)20-10-13-2-4-14(19)5-3-13/h2-7,11,16,20H,8-10,12H2,1H3
InChIKeyMSXCZKXNSFUTRY-UHFFFAOYSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(ethylamino)-N-methylpyridine-2-carboxamide
CID 104640345
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109348683
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
N-(1,1-dioxothiolan-3-yl)-5-(2-methoxyanilino)-N-methylpyridine-2-carboxamide
CID 109193256
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N-[(4-chlorophenyl)methyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109156987
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
5-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109189235
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
N-(1,1-dioxothiolan-3-yl)-6-[(4-methoxyphenyl)methylamino]-N-methylpyrimidine-4-carboxamide
CID 109349053
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (CID 109190084) is 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccc(NCc2ccc(Cl)cc2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is MSXCZKXNSFUTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-22(16-8-9-26(24,25)12-16)18(23)17-7-6-15(11-21-17)20-10-13-2-4-14(19)5-3-13/h2-7,11,16,20H,8-10,12H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 109190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).