1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one

C19H26N2O4S — CID 135095195

IUPAC1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCN(C(=O)C2CCc3ccccc32)CC1
InChIInChI=1S/C19H26N2O4S/c1-26(24,25)14-9-18(22)20-10-4-11-21(13-12-20)19(23)17-8-7-15-5-2-3-6-16(15)17/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyCLWYJKPNCTUBLZ-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.21
Rot. Bonds4

About 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one

1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 135095195) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID135095195
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCN(C(=O)C2CCc3ccccc32)CC1
InChIInChI=1S/C19H26N2O4S/c1-26(24,25)14-9-18(22)20-10-4-11-21(13-12-20)19(23)17-8-7-15-5-2-3-6-16(15)17/h2-3,5-6,17H,4,7-14H2,1H3
InChIKeyCLWYJKPNCTUBLZ-UHFFFAOYSA-N
XLogP1.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
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1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
CID 110629480
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2,3-dihydro-1H-inden-1-yl-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135087435
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607316
2-[4-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 95584813
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 94797188
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370
[(1S)-2,3-dihydro-1H-inden-1-yl]-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one (CID 135095195) is 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCCN(C(=O)C2CCc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is CLWYJKPNCTUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-26(24,25)14-9-18(22)20-10-4-11-21(13-12-20)19(23)17-8-7-15-5-2-3-6-16(15)17/h2-3,5-6,17H,4,7-14H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one?
1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 135095195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).