1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C19H29N3O2S — CID 60523927

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C19H29N3O2S/c1-15-10-16(2)12-22(11-15)18(23)13-20-5-3-6-21(8-7-20)19(24)17-4-9-25-14-17/h4,9,14-16H,3,5-8,10-13H2,1-2H3
InChIKeyOZTXADSMNADUEV-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.40
Rot. Bonds3

About 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 60523927) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID60523927
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C19H29N3O2S/c1-15-10-16(2)12-22(11-15)18(23)13-20-5-3-6-21(8-7-20)19(24)17-4-9-25-14-17/h4,9,14-16H,3,5-8,10-13H2,1-2H3
InChIKeyOZTXADSMNADUEV-UHFFFAOYSA-N
XLogP2.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 60523998
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 51257114
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 60523927) is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone is CC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3ccsc3)CC2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is OZTXADSMNADUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-15-10-16(2)12-22(11-15)18(23)13-20-5-3-6-21(8-7-20)19(24)17-4-9-25-14-17/h4,9,14-16H,3,5-8,10-13H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 363.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 60523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).