2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

C20H26N4S — CID 135704082

IUPAC2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3sc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C20H26N4S/c1-20(2,3)17-13-14-18(24-11-9-23(4)10-12-24)21-15-7-5-6-8-16(15)22-19(14)25-17/h5-8,13,22H,9-12H2,1-4H3
InChIKeyWRVGQZHBJLQUTM-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.43
Rot. Bonds

About 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135704082) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135704082
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3Nc3sc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C20H26N4S/c1-20(2,3)17-13-14-18(24-11-9-23(4)10-12-24)21-15-7-5-6-8-16(15)22-19(14)25-17/h5-8,13,22H,9-12H2,1-4H3
InChIKeyWRVGQZHBJLQUTM-UHFFFAOYSA-N
XLogP4.43
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
1H-(1)Benzothieno(2,3-b)(1,5)benzodiazepine, 2,3,4,6-tetrahydro-9-fluoro-12-(4-methyl-1-piperazinyl)-
CID 135624018
Olanzapine-N-oxide
CID 135409492
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine
CID 9913124
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135570628
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-3-methyl-4-(4-methyl-1-piperazinyl)-
CID 135704084
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135746681
4-(4-Methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine-2-methanol
CID 135515431
10-(4-Methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene
CID 135414318
4H-Thieno(3,4-b)(1,5)benzodiazepine, 10-(4-methyl-1-piperazinyl)-
CID 3042387

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135704082) is 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CN1CCN(C2=Nc3ccccc3Nc3sc(C(C)(C)C)cc32)CC1.
What is the InChIKey of 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is WRVGQZHBJLQUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-20(2,3)17-13-14-18(24-11-9-23(4)10-12-24)21-15-7-5-6-8-16(15)22-19(14)25-17/h5-8,13,22H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 354.52 g/mol, XLogP of 4.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135704082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).