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

C23H30N3OS+ — CID 6972447

IUPAC6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(CC[NH+]3CCCCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C23H29N3OS/c1-16-7-9-19(10-8-16)22-21-17(2)18(3)28-23(21)26(20(27)15-24-22)14-13-25-11-5-4-6-12-25/h7-10H,4-6,11-15H2,1-3H3/p+1
InChIKeyOOMSUXQEFAPZCJ-UHFFFAOYSA-O
MW396.58 g/mol
LogP2.93
Rot. Bonds4

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

6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 6972447) has the molecular formula C23H30N3OS+ and a molecular weight of 396.58 g/mol. Its IUPAC name is 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID6972447
Molecular FormulaC23H30N3OS+
Molecular Weight396.58 g/mol
Exact Mass396.21
IUPAC Name6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(CC[NH+]3CCCCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C23H29N3OS/c1-16-7-9-19(10-8-16)22-21-17(2)18(3)28-23(21)26(20(27)15-24-22)14-13-25-11-5-4-6-12-25/h7-10H,4-6,11-15H2,1-3H3/p+1
InChIKeyOOMSUXQEFAPZCJ-UHFFFAOYSA-O
XLogP2.93
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1173711
1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3742449
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
CID 3187968
1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 7721711
2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-phenylacetamide
CID 20956279
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1432397
6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1169711
2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3187973
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 6972447) is 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1ccc(C2=NCC(=O)N(CC[NH+]3CCCCC3)c3sc(C)c(C)c32)cc1.
What is the InChIKey of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is OOMSUXQEFAPZCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3OS/c1-16-7-9-19(10-8-16)22-21-17(2)18(3)28-23(21)26(20(27)15-24-22)14-13-25-11-5-4-6-12-25/h7-10H,4-6,11-15H2,1-3H3/p+1.
What are the key properties of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 396.58 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 6972447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).