6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

C23H27N3O2S — CID 3170570

IUPAC6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccccc1C1=NCC(=O)N(CC(=O)N2CCCCC2)c2sc(C)c(C)c21
InChIInChI=1S/C23H27N3O2S/c1-15-9-5-6-10-18(15)22-21-16(2)17(3)29-23(21)26(19(27)13-24-22)14-20(28)25-11-7-4-8-12-25/h5-6,9-10H,4,7-8,11-14H2,1-3H3
InChIKeyZEGCFQCCBOLNMI-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.87
Rot. Bonds3

About 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 3170570) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID3170570
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccccc1C1=NCC(=O)N(CC(=O)N2CCCCC2)c2sc(C)c(C)c21
InChIInChI=1S/C23H27N3O2S/c1-15-9-5-6-10-18(15)22-21-16(2)17(3)29-23(21)26(19(27)13-24-22)14-20(28)25-11-7-4-8-12-25/h5-6,9-10H,4,7-8,11-14H2,1-3H3
InChIKeyZEGCFQCCBOLNMI-UHFFFAOYSA-N
XLogP3.87
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 3170570) is 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1ccccc1C1=NCC(=O)N(CC(=O)N2CCCCC2)c2sc(C)c(C)c21.
What is the InChIKey of 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is ZEGCFQCCBOLNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-9-5-6-10-18(15)22-21-16(2)17(3)29-23(21)26(19(27)13-24-22)14-20(28)25-11-7-4-8-12-25/h5-6,9-10H,4,7-8,11-14H2,1-3H3.
What are the key properties of 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 409.56 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-(2-methylphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3170570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).