[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

C20H22N2O2S — CID 37439394

IUPAC[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C20H22N2O2S/c23-19(15-6-2-1-3-7-15)21-10-5-11-22(13-12-21)20(24)18-14-16-8-4-9-17(16)25-18/h1-3,6-7,14H,4-5,8-13H2
InChIKeyWKPYQXDZSZEBLT-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.23
Rot. Bonds2

About [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 37439394) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID37439394
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C20H22N2O2S/c23-19(15-6-2-1-3-7-15)21-10-5-11-22(13-12-21)20(24)18-14-16-8-4-9-17(16)25-18/h1-3,6-7,14H,4-5,8-13H2
InChIKeyWKPYQXDZSZEBLT-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 37437952
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 32770850
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 18283747
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86835587
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
[(3R)-3-anilinopiperidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 42533324
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 37439394) is [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1.
What is the InChIKey of [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is WKPYQXDZSZEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(15-6-2-1-3-7-15)21-10-5-11-22(13-12-21)20(24)18-14-16-8-4-9-17(16)25-18/h1-3,6-7,14H,4-5,8-13H2.
What are the key properties of [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 354.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 37439394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).