4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

C24H26N4OS — CID 135932117

IUPAC4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)cc1
InChIInChI=1S/C24H26N4OS/c1-16-13-20-23(26-21-5-3-4-6-22(21)27-24(20)30-16)28-12-11-25-18(15-28)14-17-7-9-19(29-2)10-8-17/h3-10,13,18,25,27H,11-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyNTKSJZGYCAOYHH-SFHVURJKSA-N
MW418.57 g/mol
LogP4.72
Rot. Bonds3

About 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135932117) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135932117
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)cc1
InChIInChI=1S/C24H26N4OS/c1-16-13-20-23(26-21-5-3-4-6-22(21)27-24(20)30-16)28-12-11-25-18(15-28)14-17-7-9-19(29-2)10-8-17/h3-10,13,18,25,27H,11-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyNTKSJZGYCAOYHH-SFHVURJKSA-N
XLogP4.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135932117) is 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is COc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)cc1.
What is the InChIKey of 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is NTKSJZGYCAOYHH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-13-20-23(26-21-5-3-4-6-22(21)27-24(20)30-16)28-12-11-25-18(15-28)14-17-7-9-19(29-2)10-8-17/h3-10,13,18,25,27H,11-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 418.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135932117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).