1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane

C18H24N2S — CID 64869863

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1csc2ccccc12
InChIInChI=1S/C18H24N2S/c1-13-8-9-19-17(14-6-7-14)11-20(13)10-15-12-21-18-5-3-2-4-16(15)18/h2-5,12-14,17,19H,6-11H2,1H3
InChIKeyDSBLMTJMUAIAIE-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.86
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane

1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane (PubChem CID 64869863) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
PubChem CID64869863
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1csc2ccccc12
InChIInChI=1S/C18H24N2S/c1-13-8-9-19-17(14-6-7-14)11-20(13)10-15-12-21-18-5-3-2-4-16(15)18/h2-5,12-14,17,19H,6-11H2,1H3
InChIKeyDSBLMTJMUAIAIE-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
5-cyclopropyl-2-methyl-1-(naphthalen-1-ylmethyl)piperazine
CID 64860475
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
1-(1-benzothiophen-3-ylmethyl)-2-butan-2-yl-5-methylpiperazine
CID 64844515
1-[2-(3-cyclopropyl-7-methyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907669
1-(1-benzothiophen-3-ylmethyl)-3-propylpiperazine
CID 64832605
1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one
CID 63736749
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338668
1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66053015
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
CID 65442279

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane (CID 64869863) is 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane is CC1CCNC(C2CC2)CN1Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane?
The InChIKey is DSBLMTJMUAIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-13-8-9-19-17(14-6-7-14)11-20(13)10-15-12-21-18-5-3-2-4-16(15)18/h2-5,12-14,17,19H,6-11H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane?
1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane has a molecular weight of 300.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64869863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).