N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide

C16H17N3O3S — CID 113028611

IUPACN-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)cn1)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-16(12-4-2-1-3-5-12)19-15-7-6-13(10-17-15)18-14-8-9-23(21,22)11-14/h1-7,10,14,18H,8-9,11H2,(H,17,19,20)
InChIKeyQITGMZUKJSLWQX-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.93
Rot. Bonds4

About N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide

N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide (PubChem CID 113028611) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide
PubChem CID113028611
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)cn1)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-16(12-4-2-1-3-5-12)19-15-7-6-13(10-17-15)18-14-8-9-23(21,22)11-14/h1-7,10,14,18H,8-9,11H2,(H,17,19,20)
InChIKeyQITGMZUKJSLWQX-UHFFFAOYSA-N
XLogP1.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea
CID 113028652
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-methoxybenzamide
CID 113028619
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3,4-difluorobenzamide
CID 113028644
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]thiophene-2-carboxamide
CID 113028610
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-2-phenoxyacetamide
CID 113028633
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624
N-(4-acetamidophenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159319
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxamide
CID 109193031
6-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109159281
N-[5-(cyclopentylamino)-2-pyridinyl]-4-fluorobenzamide
CID 113024447
5-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109193178
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide?
The IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide (CID 113028611) is N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide?
The canonical SMILES for N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide is O=C(Nc1ccc(NC2CCS(=O)(=O)C2)cn1)c1ccccc1.
What is the InChIKey of N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide?
The InChIKey is QITGMZUKJSLWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(12-4-2-1-3-5-12)19-15-7-6-13(10-17-15)18-14-8-9-23(21,22)11-14/h1-7,10,14,18H,8-9,11H2,(H,17,19,20).
What are the key properties of N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide?
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide has a molecular weight of 331.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 113028611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).