N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride

C13H21Cl2N3O2S — CID 120945928

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(CSCc1cccnc1)NCC1CNCC1O
InChIInChI=1S/C13H19N3O2S.2ClH/c17-12-7-15-5-11(12)6-16-13(18)9-19-8-10-2-1-3-14-4-10;;/h1-4,11-12,15,17H,5-9H2,(H,16,18);2*1H
InChIKeySQRYSDBNINTPBT-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.85
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride (PubChem CID 120945928) has the molecular formula C13H21Cl2N3O2S and a molecular weight of 354.30 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride
PubChem CID120945928
Molecular FormulaC13H21Cl2N3O2S
Molecular Weight354.30 g/mol
Exact Mass353.07
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(CSCc1cccnc1)NCC1CNCC1O
InChIInChI=1S/C13H19N3O2S.2ClH/c17-12-7-15-5-11(12)6-16-13(18)9-19-8-10-2-1-3-14-4-10;;/h1-4,11-12,15,17H,5-9H2,(H,16,18);2*1H
InChIKeySQRYSDBNINTPBT-UHFFFAOYSA-N
XLogP0.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120946086
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120945888
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120947260
N-[(1S,2R)-2-methylcyclopropyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 95702546
N-[(1R,2R)-2-methylcyclopropyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 95702548
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 120945565
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[(2-phenylacetyl)amino]propanamide;hydrochloride
CID 120944089
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide;hydrochloride
CID 120947386
2-(4-benzylpiperazin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120946032
2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 71786523
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120947063
N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55746930

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride (CID 120945928) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride is Cl.Cl.O=C(CSCc1cccnc1)NCC1CNCC1O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride?
The InChIKey is SQRYSDBNINTPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.2ClH/c17-12-7-15-5-11(12)6-16-13(18)9-19-8-10-2-1-3-14-4-10;;/h1-4,11-12,15,17H,5-9H2,(H,16,18);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride has a molecular weight of 354.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride is sourced from PubChem (CID 120945928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).