1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one

C19H26N2O3S — CID 167794865

IUPAC1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccccc1C1CSCCCN1C(=O)CCN1CCCC1=O
InChIInChI=1S/C19H26N2O3S/c1-24-17-7-3-2-6-15(17)16-14-25-13-5-11-21(16)19(23)9-12-20-10-4-8-18(20)22/h2-3,6-7,16H,4-5,8-14H2,1H3
InChIKeyNNQCXYZRDJVBDS-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.71
Rot. Bonds5

About 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one

1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 167794865) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID167794865
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccccc1C1CSCCCN1C(=O)CCN1CCCC1=O
InChIInChI=1S/C19H26N2O3S/c1-24-17-7-3-2-6-15(17)16-14-25-13-5-11-21(16)19(23)9-12-20-10-4-8-18(20)22/h2-3,6-7,16H,4-5,8-14H2,1H3
InChIKeyNNQCXYZRDJVBDS-UHFFFAOYSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone
CID 154880380
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
1-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 125156811
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118763003
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-[2-[(2R)-4-acetyl-2-(2-methoxyphenyl)piperazine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458268
1-[2-[2-[3-(2-methoxyphenyl)-4-methylpiperazine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132779090
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
1-[3-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110244580
3-[4-[2-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 120735391
1-[(2R)-2-hydroxy-3-[(2R,6R)-2-(2-methoxyphenyl)-6-methylpiperidin-1-yl]propyl]pyrrolidin-2-one
CID 124738755

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one (CID 167794865) is 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccccc1C1CSCCCN1C(=O)CCN1CCCC1=O.
What is the InChIKey of 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is NNQCXYZRDJVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-24-17-7-3-2-6-15(17)16-14-25-13-5-11-21(16)19(23)9-12-20-10-4-8-18(20)22/h2-3,6-7,16H,4-5,8-14H2,1H3.
What are the key properties of 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one?
1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 362.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 167794865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).