N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C22H25N3O2S — CID 55846271

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCOc4ccccc4C3)c2C#N)C1
InChIInChI=1S/C22H25N3O2S/c1-15-6-7-17-18(13-23)22(28-20(17)12-15)24-21(26)8-9-25-10-11-27-19-5-3-2-4-16(19)14-25/h2-5,15H,6-12,14H2,1H3,(H,24,26)
InChIKeyJMUVDSHLCPNUJH-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.97
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 55846271) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID55846271
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCOc4ccccc4C3)c2C#N)C1
InChIInChI=1S/C22H25N3O2S/c1-15-6-7-17-18(13-23)22(28-20(17)12-15)24-21(26)8-9-25-10-11-27-19-5-3-2-4-16(19)14-25/h2-5,15H,6-12,14H2,1H3,(H,24,26)
InChIKeyJMUVDSHLCPNUJH-UHFFFAOYSA-N
XLogP3.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide with MolForge

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Related Compounds

3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
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CID 56525925
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 51653507
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
CID 110882819
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 78849076

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 55846271) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is CC1CCc2c(sc(NC(=O)CCN3CCOc4ccccc4C3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is JMUVDSHLCPNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-6-7-17-18(13-23)22(28-20(17)12-15)24-21(26)8-9-25-10-11-27-19-5-3-2-4-16(19)14-25/h2-5,15H,6-12,14H2,1H3,(H,24,26).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 55846271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).