2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid

C21H26N4O2S — CID 135523896

IUPAC2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCC(C)(CCN1CCN(C2=Nc3ccccc3Nc3sccc32)CC1)C(=O)O
InChIInChI=1S/C21H26N4O2S/c1-21(2,20(26)27)8-9-24-10-12-25(13-11-24)18-15-7-14-28-19(15)23-17-6-4-3-5-16(17)22-18/h3-7,14,23H,8-13H2,1-2H3,(H,26,27)
InChIKeyIBVDMXWQECBOFG-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.00
Rot. Bonds4

About 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid

2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (PubChem CID 135523896) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
PubChem CID135523896
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCC(C)(CCN1CCN(C2=Nc3ccccc3Nc3sccc32)CC1)C(=O)O
InChIInChI=1S/C21H26N4O2S/c1-21(2,20(26)27)8-9-24-10-12-25(13-11-24)18-15-7-14-28-19(15)23-17-6-4-3-5-16(17)22-18/h3-7,14,23H,8-13H2,1-2H3,(H,26,27)
InChIKeyIBVDMXWQECBOFG-UHFFFAOYSA-N
XLogP4.00
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid with MolForge

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Related Compounds

2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523915
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523814
tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate
CID 146660770
4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523838
tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 146662984
3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523870
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
CID 162122170
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
CID 3045973
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
CID 142650246

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (CID 135523896) is 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is CC(C)(CCN1CCN(C2=Nc3ccccc3Nc3sccc32)CC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The InChIKey is IBVDMXWQECBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-21(2,20(26)27)8-9-24-10-12-25(13-11-24)18-15-7-14-28-19(15)23-17-6-4-3-5-16(17)22-18/h3-7,14,23H,8-13H2,1-2H3,(H,26,27).
What are the key properties of 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid has a molecular weight of 398.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 135523896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).