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

C22H28N4O2S — CID 135523915

IUPAC2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCc1csc2c1C(N1CCN(CCC(C)(C)C(=O)O)CC1)=Nc1ccccc1N2
InChIInChI=1S/C22H28N4O2S/c1-15-14-29-20-18(15)19(23-16-6-4-5-7-17(16)24-20)26-12-10-25(11-13-26)9-8-22(2,3)21(27)28/h4-7,14,24H,8-13H2,1-3H3,(H,27,28)
InChIKeyCYFPHWODBORGHF-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.31
Rot. Bonds4

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

2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (PubChem CID 135523915) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
PubChem CID135523915
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
SMILESCc1csc2c1C(N1CCN(CCC(C)(C)C(=O)O)CC1)=Nc1ccccc1N2
InChIInChI=1S/C22H28N4O2S/c1-15-14-29-20-18(15)19(23-16-6-4-5-7-17(16)24-20)26-12-10-25(11-13-26)9-8-22(2,3)21(27)28/h4-7,14,24H,8-13H2,1-3H3,(H,27,28)
InChIKeyCYFPHWODBORGHF-UHFFFAOYSA-N
XLogP4.31
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid (CID 135523915) is 2,2-dimethyl-4-[4-(3-methyl-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-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is Cc1csc2c1C(N1CCN(CCC(C)(C)C(=O)O)CC1)=Nc1ccccc1N2.
What is the InChIKey of 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
The InChIKey is CYFPHWODBORGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15-14-29-20-18(15)19(23-16-6-4-5-7-17(16)24-20)26-12-10-25(11-13-26)9-8-22(2,3)21(27)28/h4-7,14,24H,8-13H2,1-3H3,(H,27,28).
What are the key properties of 2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid?
2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid has a molecular weight of 412.56 g/mol, XLogP of 4.31, 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-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 135523915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).