5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride

C24H36ClN3O3S — CID 19881087

About 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride (PubChem CID 19881087) has the molecular formula C24H36ClN3O3S and a molecular weight of 482.09 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride
• PubChem CID: 19881087
• Molecular Formula: C24H36ClN3O3S
• Molecular Weight: 482.09 g/mol
• Exact Mass: 481.22
• IUPAC Name: 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride
• SMILES: COc1ccccc1N1CCN(CCCCN2CCCc3sc(C)cc3C2=O)CC1.Cl.O
• InChI: InChI=1S/C24H33N3O2S.ClH.H2O/c1-19-18-20-23(30-19)10-7-13-27(24(20)28)12-6-5-11-25-14-16-26(17-15-25)21-8-3-4-9-22(21)29-2;;/h3-4,8-9,18H,5-7,10-17H2,1-2H3;1H;1H2
• InChIKey: UEDJAISGBCYTTJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 67.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.09
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride?

The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride (CID 19881087) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride.

What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride?

The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride is COc1ccccc1N1CCN(CCCCN2CCCc3sc(C)cc3C2=O)CC1.Cl.O.

What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride?

The InChIKey is UEDJAISGBCYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S.ClH.H2O/c1-19-18-20-23(30-19)10-7-13-27(24(20)28)12-6-5-11-25-14-16-26(17-15-25)21-8-3-4-9-22(21)29-2;;/h3-4,8-9,18H,5-7,10-17H2,1-2H3;1H;1H2.

What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride?

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride has a molecular weight of 482.09 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 19881087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).