(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one

C16H19N5O2S — CID 124743886

IUPAC(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESO=C1[C@@H](Sc2nnnn2-c2ccccc2)CCN1C1CCOCC1
InChIInChI=1S/C16H19N5O2S/c22-15-14(6-9-20(15)12-7-10-23-11-8-12)24-16-17-18-19-21(16)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2/t14-/m0/s1
InChIKeyZGCCZWUHKFLRSC-AWEZNQCLSA-N
MW345.43 g/mol
LogP1.53
Rot. Bonds4

About (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one

(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one (PubChem CID 124743886) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
PubChem CID124743886
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
SMILESO=C1[C@@H](Sc2nnnn2-c2ccccc2)CCN1C1CCOCC1
InChIInChI=1S/C16H19N5O2S/c22-15-14(6-9-20(15)12-7-10-23-11-8-12)24-16-17-18-19-21(16)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2/t14-/m0/s1
InChIKeyZGCCZWUHKFLRSC-AWEZNQCLSA-N
XLogP1.53
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
CID 71925023
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
1-(4-phenoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2936672
2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
CID 80996667
3-(furan-2-ylmethylsulfanyl)-1-(oxan-4-yl)pyrrolidin-2-one
CID 71981321
1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
CID 100890204
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
CID 63788054
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylcyclopentan-1-one
CID 2678514
3-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-phenylpyrrolidin-2-one
CID 56785103

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The IUPAC name of (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one (CID 124743886) is (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one is O=C1[C@@H](Sc2nnnn2-c2ccccc2)CCN1C1CCOCC1.
What is the InChIKey of (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
The InChIKey is ZGCCZWUHKFLRSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O2S/c22-15-14(6-9-20(15)12-7-10-23-11-8-12)24-16-17-18-19-21(16)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2/t14-/m0/s1.
What are the key properties of (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one?
(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one has a molecular weight of 345.43 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 124743886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).