N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide

C13H18N2O2S — CID 120943236

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CNCC2O)cc1
InChIInChI=1S/C13H18N2O2S/c1-18-11-4-2-9(3-5-11)13(17)15-7-10-6-14-8-12(10)16/h2-5,10,12,14,16H,6-8H2,1H3,(H,15,17)
InChIKeyZTOATHYODOCMGU-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.72
Rot. Bonds4

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide (PubChem CID 120943236) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
PubChem CID120943236
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CNCC2O)cc1
InChIInChI=1S/C13H18N2O2S/c1-18-11-4-2-9(3-5-11)13(17)15-7-10-6-14-8-12(10)16/h2-5,10,12,14,16H,6-8H2,1H3,(H,15,17)
InChIKeyZTOATHYODOCMGU-UHFFFAOYSA-N
XLogP0.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
CID 120945270
4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120947897
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 120947929
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 120944609
3-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxybenzamide;hydrochloride
CID 120944009
4-methylsulfanyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 91792844
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106133906
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,5-dimethoxybenzamide
CID 120946857
N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106134799

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide (CID 120943236) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCC2CNCC2O)cc1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide?
The InChIKey is ZTOATHYODOCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-11-4-2-9(3-5-11)13(17)15-7-10-6-14-8-12(10)16/h2-5,10,12,14,16H,6-8H2,1H3,(H,15,17).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 0.72, 4 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-methylsulfanylbenzamide is sourced from PubChem (CID 120943236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).