N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide

C18H22N2O2S — CID 111596655

IUPACN-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-20(13-18(2,3)22)17(21)15-11-8-12-19-16(15)23-14-9-6-5-7-10-14/h5-12,22H,4,13H2,1-3H3
InChIKeyNPJSAEKUTQAVGA-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.47
Rot. Bonds6

About N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide

N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 111596655) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID111596655
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-20(13-18(2,3)22)17(21)15-11-8-12-19-16(15)23-14-9-6-5-7-10-14/h5-12,22H,4,13H2,1-3H3
InChIKeyNPJSAEKUTQAVGA-UHFFFAOYSA-N
XLogP3.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(phenyl)amino]-4H-pyrido[3,2-e][1,3]thiazin-4-one
CID 941901
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenylthio)pyridin-3-yl)methanone
CID 24771013
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(phenylthio)pyridin-3-yl)methanone
CID 24771071
2-[4-methyl(propyl)anilino]-4H-pyrido[3,2-e][1,3]thiazin-4-one
CID 2800769
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
N-cyclohexyl-2-propylsulfanylpyridine-3-carboxamide
CID 15016062
4-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid
CID 46897255
N-methyl-N-(oxan-4-yl)-2-propylsulfanylpyridine-3-carboxamide
CID 60165655
2-(Methylthio)nicotinamide
CID 2774544

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide (CID 111596655) is N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide is CCN(CC(C)(C)O)C(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is NPJSAEKUTQAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-4-20(13-18(2,3)22)17(21)15-11-8-12-19-16(15)23-14-9-6-5-7-10-14/h5-12,22H,4,13H2,1-3H3.
What are the key properties of N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide?
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 111596655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).