3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

C13H22N2S — CID 64869207

IUPAC3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1Cc1cccs1
InChIInChI=1S/C13H22N2S/c1-11-6-7-14-13(2,3)10-15(11)9-12-5-4-8-16-12/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyLDESBWGFQPBONN-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.71
Rot. Bonds2

About 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 64869207) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID64869207
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1Cc1cccs1
InChIInChI=1S/C13H22N2S/c1-11-6-7-14-13(2,3)10-15(11)9-12-5-4-8-16-12/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyLDESBWGFQPBONN-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64871653
3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870631
5,5-dimethyl-2-phenyl-1-(thiophen-2-ylmethyl)piperazine
CID 64840285
3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869807
3,3,7-trimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870204
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 107310541
2-cyclopropyl-2,5,5-trimethyl-1-(thiophen-2-ylmethyl)piperazine
CID 64840931
3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 112651542
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64871985
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
CID 102481457

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (CID 64869207) is 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is CC1CCNC(C)(C)CN1Cc1cccs1.
What is the InChIKey of 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is LDESBWGFQPBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11-6-7-14-13(2,3)10-15(11)9-12-5-4-8-16-12/h4-5,8,11,14H,6-7,9-10H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 238.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64869207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).