N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide

C18H20ClN3O3S — CID 109173489

IUPACN-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H20ClN3O3S/c1-12-15(19)4-3-5-16(12)21-18(23)13-6-8-20-17(10-13)22(2)14-7-9-26(24,25)11-14/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,21,23)
InChIKeyUDYUEKBGZDKSGI-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.92
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide (PubChem CID 109173489) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
PubChem CID109173489
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H20ClN3O3S/c1-12-15(19)4-3-5-16(12)21-18(23)13-6-8-20-17(10-13)22(2)14-7-9-26(24,25)11-14/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,21,23)
InChIKeyUDYUEKBGZDKSGI-UHFFFAOYSA-N
XLogP2.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethoxyphenyl)pyridine-4-carboxamide
CID 109173497
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169034
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108823713
3-chloro-N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]benzamide
CID 113013695
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N,N-dipropylpyridine-4-carboxamide
CID 109173463
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109159447
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109309388
N-(2-cyanophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109351949

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide (CID 109173489) is N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide?
The InChIKey is UDYUEKBGZDKSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-12-15(19)4-3-5-16(12)21-18(23)13-6-8-20-17(10-13)22(2)14-7-9-26(24,25)11-14/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 109173489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).