5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C24H28BrN3OS — CID 1173757

IUPAC5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1
InChIInChI=1S/C24H28BrN3OS/c25-18-10-8-17(9-11-18)23-22-19-6-2-3-7-20(19)30-24(22)28(21(29)16-26-23)15-14-27-12-4-1-5-13-27/h8-11H,1-7,12-16H2
InChIKeyCCUOAAMNNFCDBH-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.06
Rot. Bonds4

About 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1173757) has the molecular formula C24H28BrN3OS and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1173757
Molecular FormulaC24H28BrN3OS
Molecular Weight486.48 g/mol
Exact Mass485.11
IUPAC Name5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1
InChIInChI=1S/C24H28BrN3OS/c25-18-10-8-17(9-11-18)23-22-19-6-2-3-7-20(19)30-24(22)28(21(29)16-26-23)15-14-27-12-4-1-5-13-27/h8-11H,1-7,12-16H2
InChIKeyCCUOAAMNNFCDBH-UHFFFAOYSA-N
XLogP5.06
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1173757) is 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is CCUOAAMNNFCDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3OS/c25-18-10-8-17(9-11-18)23-22-19-6-2-3-7-20(19)30-24(22)28(21(29)16-26-23)15-14-27-12-4-1-5-13-27/h8-11H,1-7,12-16H2.
What are the key properties of 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 486.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).