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

C20H24N4O3S — CID 135523838

IUPAC4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCOc1csc2c1C(N1CCN(CCCC(=O)O)CC1)=Nc1ccccc1N2
InChIInChI=1S/C20H24N4O3S/c1-27-16-13-28-20-18(16)19(21-14-5-2-3-6-15(14)22-20)24-11-9-23(10-12-24)8-4-7-17(25)26/h2-3,5-6,13,22H,4,7-12H2,1H3,(H,25,26)
InChIKeyDZKCIBVGYFPHKB-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.37
Rot. Bonds5

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

4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (PubChem CID 135523838) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
PubChem CID135523838
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCOc1csc2c1C(N1CCN(CCCC(=O)O)CC1)=Nc1ccccc1N2
InChIInChI=1S/C20H24N4O3S/c1-27-16-13-28-20-18(16)19(21-14-5-2-3-6-15(14)22-20)24-11-9-23(10-12-24)8-4-7-17(25)26/h2-3,5-6,13,22H,4,7-12H2,1H3,(H,25,26)
InChIKeyDZKCIBVGYFPHKB-UHFFFAOYSA-N
XLogP3.37
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-methoxy-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
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
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-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
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
4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119137597
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
4-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butanoic acid
CID 119994243
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 119994229

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (CID 135523838) is 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is COc1csc2c1C(N1CCN(CCCC(=O)O)CC1)=Nc1ccccc1N2.
What is the InChIKey of 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The InChIKey is DZKCIBVGYFPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-27-16-13-28-20-18(16)19(21-14-5-2-3-6-15(14)22-20)24-11-9-23(10-12-24)8-4-7-17(25)26/h2-3,5-6,13,22H,4,7-12H2,1H3,(H,25,26).
What are the key properties of 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid has a molecular weight of 400.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 135523838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).