3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one

C20H27N3O2S — CID 136527409

IUPAC3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CC(=O)N2CCCN(Cc3ccccc3)CC2C)c1C
InChIInChI=1S/C20H27N3O2S/c1-15-12-21(13-18-8-5-4-6-9-18)10-7-11-22(15)19(24)14-23-16(2)17(3)26-20(23)25/h4-6,8-9,15H,7,10-14H2,1-3H3
InChIKeyXQYNMKCASSZDRO-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.65
Rot. Bonds4

About 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 136527409) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID136527409
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CC(=O)N2CCCN(Cc3ccccc3)CC2C)c1C
InChIInChI=1S/C20H27N3O2S/c1-15-12-21(13-18-8-5-4-6-9-18)10-7-11-22(15)19(24)14-23-16(2)17(3)26-20(23)25/h4-6,8-9,15H,7,10-14H2,1-3H3
InChIKeyXQYNMKCASSZDRO-UHFFFAOYSA-N
XLogP2.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-(1-benzylpiperidin-3-yl)-2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-methylacetamide
CID 136511616
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
4,5-dimethyl-3-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 154745406
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 75407691
5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
CID 136527442
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 136527409) is 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CC(=O)N2CCCN(Cc3ccccc3)CC2C)c1C.
What is the InChIKey of 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is XQYNMKCASSZDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-12-21(13-18-8-5-4-6-9-18)10-7-11-22(15)19(24)14-23-16(2)17(3)26-20(23)25/h4-6,8-9,15H,7,10-14H2,1-3H3.
What are the key properties of 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 373.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 136527409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).