1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone

C24H30N2O2S — CID 78848630

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-24(2,3)20-10-12-21(13-11-20)29-18-22(27)25-14-7-15-26(17-16-25)23(28)19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyNDMILDXPACTIDR-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.45
Rot. Bonds4

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone (PubChem CID 78848630) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
PubChem CID78848630
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-24(2,3)20-10-12-21(13-11-20)29-18-22(27)25-14-7-15-26(17-16-25)23(28)19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyNDMILDXPACTIDR-UHFFFAOYSA-N
XLogP4.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251103
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone (CID 78848630) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone is CC(C)(C)c1ccc(SCC(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone?
The InChIKey is NDMILDXPACTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-24(2,3)20-10-12-21(13-11-20)29-18-22(27)25-14-7-15-26(17-16-25)23(28)19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone has a molecular weight of 410.58 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone is sourced from PubChem (CID 78848630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).