(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C16H20N2OS — CID 78820246

IUPAC(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(C)CC2)sc2ccccc12
InChIInChI=1S/C16H20N2OS/c1-12-13-6-3-4-7-14(13)20-15(12)16(19)18-9-5-8-17(2)10-11-18/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeySZRYWAXMEBPIDC-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.99
Rot. Bonds1

About (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78820246) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78820246
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(C)CC2)sc2ccccc12
InChIInChI=1S/C16H20N2OS/c1-12-13-6-3-4-7-14(13)20-15(12)16(19)18-9-5-8-17(2)10-11-18/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeySZRYWAXMEBPIDC-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(3-methoxy-1-benzothiophen-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 53014197
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 24552291
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514
[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119333601
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78820246) is (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1c(C(=O)N2CCCN(C)CC2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SZRYWAXMEBPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-13-6-3-4-7-14(13)20-15(12)16(19)18-9-5-8-17(2)10-11-18/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 288.42 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78820246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).