4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C29H34ClN3OS2 — CID 67916245

IUPAC4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cc2c(s1)SCCN(CCCCN1CCN(c3ccc(Cl)cc3)CC1Cc1ccccc1)C2=O
InChIInChI=1S/C29H34ClN3OS2/c1-22-19-27-28(34)32(17-18-35-29(27)36-22)14-6-5-13-31-15-16-33(25-11-9-24(30)10-12-25)21-26(31)20-23-7-3-2-4-8-23/h2-4,7-12,19,26H,5-6,13-18,20-21H2,1H3
InChIKeyTWABQCYTVNASRF-UHFFFAOYSA-N
MW540.20 g/mol
LogP6.47
Rot. Bonds8

About 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 67916245) has the molecular formula C29H34ClN3OS2 and a molecular weight of 540.20 g/mol. Its IUPAC name is 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID67916245
Molecular FormulaC29H34ClN3OS2
Molecular Weight540.20 g/mol
Exact Mass539.18
IUPAC Name4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cc2c(s1)SCCN(CCCCN1CCN(c3ccc(Cl)cc3)CC1Cc1ccccc1)C2=O
InChIInChI=1S/C29H34ClN3OS2/c1-22-19-27-28(34)32(17-18-35-29(27)36-22)14-6-5-13-31-15-16-33(25-11-9-24(30)10-12-25)21-26(31)20-23-7-3-2-4-8-23/h2-4,7-12,19,26H,5-6,13-18,20-21H2,1H3
InChIKeyTWABQCYTVNASRF-UHFFFAOYSA-N
XLogP6.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.20
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 67916245) is 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is Cc1cc2c(s1)SCCN(CCCCN1CCN(c3ccc(Cl)cc3)CC1Cc1ccccc1)C2=O.
What is the InChIKey of 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is TWABQCYTVNASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3OS2/c1-22-19-27-28(34)32(17-18-35-29(27)36-22)14-6-5-13-31-15-16-33(25-11-9-24(30)10-12-25)21-26(31)20-23-7-3-2-4-8-23/h2-4,7-12,19,26H,5-6,13-18,20-21H2,1H3.
What are the key properties of 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 540.20 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-benzyl-4-(4-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 67916245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).