2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone

C13H20N2OS — CID 107456944

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc[nH]2)CCS1
InChIInChI=1S/C13H20N2OS/c1-13(2)5-7-15(8-9-17-13)10-12(16)11-4-3-6-14-11/h3-4,6,14H,5,7-10H2,1-2H3
InChIKeyWMUBSYOGUDKBHH-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.41
Rot. Bonds3

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 107456944) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID107456944
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc[nH]2)CCS1
InChIInChI=1S/C13H20N2OS/c1-13(2)5-7-15(8-9-17-13)10-12(16)11-4-3-6-14-11/h3-4,6,14H,5,7-10H2,1-2H3
InChIKeyWMUBSYOGUDKBHH-UHFFFAOYSA-N
XLogP2.41
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65282626
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456818
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456966
1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 43797318
2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219820
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958
1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456799
2-(3,3-dimethylmorpholin-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 61432659
2-(3-methylpiperazin-1-yl)-1-(1H-pyrrol-2-yl)ethanone;hydrochloride
CID 71639358
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 60649956
2-(3-methylpiperidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219442

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone (CID 107456944) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone is CC1(C)CCN(CC(=O)c2ccc[nH]2)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is WMUBSYOGUDKBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2)5-7-15(8-9-17-13)10-12(16)11-4-3-6-14-11/h3-4,6,14H,5,7-10H2,1-2H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 107456944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).