[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone

C19H22N4OS — CID 138383820

IUPAC[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C19H22N4OS/c1-21-17(7-8-20-21)19(24)23-10-4-9-22(11-12-23)13-15-14-25-18-6-3-2-5-16(15)18/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyNHLNYYLFDHVWBZ-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.98
Rot. Bonds3

About [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 138383820) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID138383820
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C19H22N4OS/c1-21-17(7-8-20-21)19(24)23-10-4-9-22(11-12-23)13-15-14-25-18-6-3-2-5-16(15)18/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyNHLNYYLFDHVWBZ-UHFFFAOYSA-N
XLogP2.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[4-(dibenzofuran-4-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138387348
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95750139
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 37273690
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
4-(2-methylpyrazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 138378141
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 138383820) is [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is NHLNYYLFDHVWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-21-17(7-8-20-21)19(24)23-10-4-9-22(11-12-23)13-15-14-25-18-6-3-2-5-16(15)18/h2-3,5-8,14H,4,9-13H2,1H3.
What are the key properties of [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 138383820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).