1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

C16H24N2OS — CID 95751398

IUPAC1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H24N2OS/c19-16(7-6-15-3-1-12-20-15)18-9-2-8-17(10-11-18)13-14-4-5-14/h1,3,12,14H,2,4-11,13H2
InChIKeyKOXJDTNGGBFQOE-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 95751398) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID95751398
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H24N2OS/c19-16(7-6-15-3-1-12-20-15)18-9-2-8-17(10-11-18)13-14-4-5-14/h1,3,12,14H,2,4-11,13H2
InChIKeyKOXJDTNGGBFQOE-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78790937
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (CID 95751398) is 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is KOXJDTNGGBFQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(7-6-15-3-1-12-20-15)18-9-2-8-17(10-11-18)13-14-4-5-14/h1,3,12,14H,2,4-11,13H2.
What are the key properties of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 292.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 95751398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).