1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

C18H25NOS — CID 107456799

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc3c(c2)CCC3)CCS1
InChIInChI=1S/C18H25NOS/c1-18(2)8-9-19(10-11-21-18)13-17(20)16-7-6-14-4-3-5-15(14)12-16/h6-7,12H,3-5,8-11,13H2,1-2H3
InChIKeyISPKUJZPHYPIPS-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.58
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 107456799) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
PubChem CID107456799
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc3c(c2)CCC3)CCS1
InChIInChI=1S/C18H25NOS/c1-18(2)8-9-19(10-11-21-18)13-17(20)16-7-6-14-4-3-5-15(14)12-16/h6-7,12H,3-5,8-11,13H2,1-2H3
InChIKeyISPKUJZPHYPIPS-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone with MolForge

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Related Compounds

5-Bpdi
CID 132989236
Indanyl-alpha-pbp
CID 132989234
1-(2,3-Dihydro-1H-inden-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one
CID 132989238
3,4-trimethylene-alpha-Piperidinovalerophenone
CID 168310517
2-(azepan-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 41298
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 41302
2-(Diethylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone
CID 49811
2-(Dipropylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone
CID 49813
2-[Bis(prop-2-enyl)amino]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone
CID 3051292
1-(2,3-dihydro-1H-inden-5-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60891963
1-(2,3-dihydro-1H-inden-5-yl)-2-[ethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 61605512
1-(2,3-dihydro-1H-inden-5-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 61605531

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (CID 107456799) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is CC1(C)CCN(CC(=O)c2ccc3c(c2)CCC3)CCS1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is ISPKUJZPHYPIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-18(2)8-9-19(10-11-21-18)13-17(20)16-7-6-14-4-3-5-15(14)12-16/h6-7,12H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 303.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 107456799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).