3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide

C18H21N3O2S — CID 122159584

IUPAC3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide
SMILESCC(C)(C)SCC(=O)Nc1cccc(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)24-12-16(22)20-15-6-4-5-13(11-15)17(23)21-14-7-9-19-10-8-14/h4-11H,12H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyMPIBXTQMJFJXPF-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.80
Rot. Bonds5

About 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide

3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide (PubChem CID 122159584) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide
PubChem CID122159584
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide
SMILESCC(C)(C)SCC(=O)Nc1cccc(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)24-12-16(22)20-15-6-4-5-13(11-15)17(23)21-14-7-9-19-10-8-14/h4-11H,12H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyMPIBXTQMJFJXPF-UHFFFAOYSA-N
XLogP3.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034
3-[(4-tert-butylphenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 47092083
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-pyridin-4-ylbenzamide
CID 119870573
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
N-[3-(propan-2-ylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 17197451
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide?
The IUPAC name of 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide (CID 122159584) is 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide is CC(C)(C)SCC(=O)Nc1cccc(C(=O)Nc2ccncc2)c1.
What is the InChIKey of 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide?
The InChIKey is MPIBXTQMJFJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-18(2,3)24-12-16(22)20-15-6-4-5-13(11-15)17(23)21-14-7-9-19-10-8-14/h4-11H,12H2,1-3H3,(H,20,22)(H,19,21,23).
What are the key properties of 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide?
3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide has a molecular weight of 343.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 122159584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).