3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane

C18H30N2S — CID 64942493

IUPAC3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane
SMILESCCC(c1cccs1)N1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C18H30N2S/c1-2-17(18-10-6-13-21-18)20-12-7-11-19-16(14-20)15-8-4-3-5-9-15/h6,10,13,15-17,19H,2-5,7-9,11-12,14H2,1H3
InChIKeyLFCMGUVFUYWVLZ-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.44
Rot. Bonds4

About 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane

3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane (PubChem CID 64942493) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane
PubChem CID64942493
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane
SMILESCCC(c1cccs1)N1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C18H30N2S/c1-2-17(18-10-6-13-21-18)20-12-7-11-19-16(14-20)15-8-4-3-5-9-15/h6,10,13,15-17,19H,2-5,7-9,11-12,14H2,1H3
InChIKeyLFCMGUVFUYWVLZ-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-(1-thiophen-2-ylethyl)-1,4-diazepane
CID 64944577
3-cyclohexyl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64944397
6-[cyclopropyl(thiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678324
(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678792
1-[1-(1-thiophen-2-ylpropyl)pyrrolidin-3-yl]ethanamine
CID 103975639
1-[1-(1-thiophen-2-ylpropyl)azetidin-3-yl]piperazine
CID 66202216
(4aS,7aS)-6-[1-(furan-2-yl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678989
3-cyclohexyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64833084
2-methyl-2-[1-(1-thiophen-2-ylpropyl)piperidin-3-yl]propanoic acid
CID 83198545
N,3-dimethyl-1-(1-thiophen-2-ylpropyl)piperidin-4-amine
CID 54976100
(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678734
4-[1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)propyl]phenol
CID 102678369

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane (CID 64942493) is 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane is CCC(c1cccs1)N1CCCNC(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane?
The InChIKey is LFCMGUVFUYWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-2-17(18-10-6-13-21-18)20-12-7-11-19-16(14-20)15-8-4-3-5-9-15/h6,10,13,15-17,19H,2-5,7-9,11-12,14H2,1H3.
What are the key properties of 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane?
3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane has a molecular weight of 306.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 64942493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).