1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one

C16H19N5O2S — CID 27139734

IUPAC1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one
SMILESCC(C)n1nnnc1SCC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C16H19N5O2S/c1-11(2)21-16(17-18-19-21)24-10-14(22)12-5-7-13(8-6-12)20-9-3-4-15(20)23/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMENABDKFJMJCSW-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.36
Rot. Bonds6

About 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one

1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one (PubChem CID 27139734) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one
PubChem CID27139734
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one
SMILESCC(C)n1nnnc1SCC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C16H19N5O2S/c1-11(2)21-16(17-18-19-21)24-10-14(22)12-5-7-13(8-6-12)20-9-3-4-15(20)23/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMENABDKFJMJCSW-UHFFFAOYSA-N
XLogP2.36
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134
1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8844789
N-[4-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanylphenyl]acetamide
CID 8881981
1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8752671
3-[4-ethyl-5-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8975471
N-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]benzamide
CID 27139618
1-[4-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 55404466
4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8935110
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 27138971
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8751334
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one (CID 27139734) is 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one is CC(C)n1nnnc1SCC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one?
The InChIKey is MENABDKFJMJCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11(2)21-16(17-18-19-21)24-10-14(22)12-5-7-13(8-6-12)20-9-3-4-15(20)23/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one?
1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one has a molecular weight of 345.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 27139734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).