2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C22H30N2O2S — CID 108545376

IUPAC2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H30N2O2S/c25-20(15-22-12-16-9-17(13-22)11-18(10-16)14-22)23-4-2-5-24(7-6-23)21(26)19-3-1-8-27-19/h1,3,8,16-18H,2,4-7,9-15H2
InChIKeyQSXNHUFSZILVPV-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.03
Rot. Bonds3

About 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108545376) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108545376
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H30N2O2S/c25-20(15-22-12-16-9-17(13-22)11-18(10-16)14-22)23-4-2-5-24(7-6-23)21(26)19-3-1-8-27-19/h1,3,8,16-18H,2,4-7,9-15H2
InChIKeyQSXNHUFSZILVPV-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
N-(1-adamantylmethyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27845585
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7121965
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108545376) is 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QSXNHUFSZILVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c25-20(15-22-12-16-9-17(13-22)11-18(10-16)14-22)23-4-2-5-24(7-6-23)21(26)19-3-1-8-27-19/h1,3,8,16-18H,2,4-7,9-15H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 386.56 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).