N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide

C15H22N2O2S — CID 120945270

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NCC2CNCC2O)cc1
InChIInChI=1S/C15H22N2O2S/c1-10(2)20-13-5-3-11(4-6-13)15(19)17-8-12-7-16-9-14(12)18/h3-6,10,12,14,16,18H,7-9H2,1-2H3,(H,17,19)
InChIKeyZPQMBMXEXRSXQN-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.50
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide (PubChem CID 120945270) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
PubChem CID120945270
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NCC2CNCC2O)cc1
InChIInChI=1S/C15H22N2O2S/c1-10(2)20-13-5-3-11(4-6-13)15(19)17-8-12-7-16-9-14(12)18/h3-6,10,12,14,16,18H,7-9H2,1-2H3,(H,17,19)
InChIKeyZPQMBMXEXRSXQN-UHFFFAOYSA-N
XLogP1.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120947897
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-(cyclohexylmethyl)-4-propan-2-ylsulfanylbenzamide
CID 55835118
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 120944609
4-chloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120948849
4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120943433
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
CID 120947547
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methylpropoxy)benzamide
CID 120948701
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,5-dimethoxybenzamide
CID 120946857
4-(cyclohexylmethoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120943780

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide (CID 120945270) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)NCC2CNCC2O)cc1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide?
The InChIKey is ZPQMBMXEXRSXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10(2)20-13-5-3-11(4-6-13)15(19)17-8-12-7-16-9-14(12)18/h3-6,10,12,14,16,18H,7-9H2,1-2H3,(H,17,19).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide has a molecular weight of 294.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 120945270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).