[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C17H24N2OS — CID 97159509

IUPAC[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C17H24N2OS/c20-17(16-8-4-13-21-16)19-10-5-9-18(11-12-19)14-15-6-2-1-3-7-15/h1-2,4,8,13,15H,3,5-7,9-12,14H2/t15-/m1/s1
InChIKeyQTELFGLGIGUOAW-OAHLLOKOSA-N
MW304.46 g/mol
LogP3.25
Rot. Bonds3

About [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 97159509) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID97159509
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C17H24N2OS/c20-17(16-8-4-13-21-16)19-10-5-9-18(11-12-19)14-15-6-2-1-3-7-15/h1-2,4,8,13,15H,3,5-7,9-12,14H2/t15-/m1/s1
InChIKeyQTELFGLGIGUOAW-OAHLLOKOSA-N
XLogP3.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 138386952
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 873466
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17369214
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543
naphthalen-2-yl-[4-[[(2S)-4-(thiophene-2-carbonyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338782
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 78894079
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 97159509) is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCN(C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is QTELFGLGIGUOAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(16-8-4-13-21-16)19-10-5-9-18(11-12-19)14-15-6-2-1-3-7-15/h1-2,4,8,13,15H,3,5-7,9-12,14H2/t15-/m1/s1.
What are the key properties of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 304.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97159509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).