3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

C14H24N2S — CID 64856486

IUPAC3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCC(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C14H24N2S/c1-12(2)14-10-16(7-3-6-15-14)8-4-13-5-9-17-11-13/h5,9,11-12,14-15H,3-4,6-8,10H2,1-2H3
InChIKeyDPTMHIBILQCJII-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.61
Rot. Bonds4

About 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (PubChem CID 64856486) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
PubChem CID64856486
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCC(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C14H24N2S/c1-12(2)14-10-16(7-3-6-15-14)8-4-13-5-9-17-11-13/h5,9,11-12,14-15H,3-4,6-8,10H2,1-2H3
InChIKeyDPTMHIBILQCJII-UHFFFAOYSA-N
XLogP2.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869318
4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64950407
2,2-dimethyl-5-propan-2-yl-1-(2-thiophen-3-ylethyl)piperazine
CID 64838670
3-methyl-1-(2-thiophen-3-ylethyl)pyrrolidine
CID 127001246
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106409016
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
1-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907517
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (CID 64856486) is 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is CC(C)C1CN(CCc2ccsc2)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The InChIKey is DPTMHIBILQCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-12(2)14-10-16(7-3-6-15-14)8-4-13-5-9-17-11-13/h5,9,11-12,14-15H,3-4,6-8,10H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane has a molecular weight of 252.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64856486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).