3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

C18H20N4O4S — CID 42655880

IUPAC3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCc2cccnc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N4O4S/c23-17(20-11-13-3-2-7-19-10-13)14-4-1-5-15(9-14)21-18(24)22-16-6-8-27(25,26)12-16/h1-5,7,9-10,16H,6,8,11-12H2,(H,20,23)(H2,21,22,24)
InChIKeyDVGFEYYQMNJTGM-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.32
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42655880) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42655880
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCc2cccnc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N4O4S/c23-17(20-11-13-3-2-7-19-10-13)14-4-1-5-15(9-14)21-18(24)22-16-6-8-27(25,26)12-16/h1-5,7,9-10,16H,6,8,11-12H2,(H,20,23)(H2,21,22,24)
InChIKeyDVGFEYYQMNJTGM-UHFFFAOYSA-N
XLogP1.32
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-pyridin-3-ylacetamide
CID 51716988
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
N-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191320
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109349998
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
5-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283221

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 42655880) is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1cccc(C(=O)NCc2cccnc2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is DVGFEYYQMNJTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-17(20-11-13-3-2-7-19-10-13)14-4-1-5-15(9-14)21-18(24)22-16-6-8-27(25,26)12-16/h1-5,7,9-10,16H,6,8,11-12H2,(H,20,23)(H2,21,22,24).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 388.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).