N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide

C34H37N5O2S — CID 10840974

IUPACN-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIInChI=1S/C34H37N5O2S/c1-36-19-21-37(22-20-36)23-24-38-17-7-18-39(31-16-25-42-34(31)38)33(41)27-12-14-28(15-13-27)35-32(40)30-11-6-5-10-29(30)26-8-3-2-4-9-26/h2-6,8-16,25H,7,17-24H2,1H3,(H,35,40)
InChIKeyIAGMQISKNISZPR-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.77
Rot. Bonds7

About N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 10840974) has the molecular formula C34H37N5O2S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID10840974
Molecular FormulaC34H37N5O2S
Molecular Weight579.77 g/mol
Exact Mass579.27
IUPAC NameN-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIInChI=1S/C34H37N5O2S/c1-36-19-21-37(22-20-36)23-24-38-17-7-18-39(31-16-25-42-34(31)38)33(41)27-12-14-28(15-13-27)35-32(40)30-11-6-5-10-29(30)26-8-3-2-4-9-26/h2-6,8-16,25H,7,17-24H2,1H3,(H,35,40)
InChIKeyIAGMQISKNISZPR-UHFFFAOYSA-N
XLogP5.77
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide 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 N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide (CID 10840974) is N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide is CN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1.
What is the InChIKey of N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is IAGMQISKNISZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S/c1-36-19-21-37(22-20-36)23-24-38-17-7-18-39(31-16-25-42-34(31)38)33(41)27-12-14-28(15-13-27)35-32(40)30-11-6-5-10-29(30)26-8-3-2-4-9-26/h2-6,8-16,25H,7,17-24H2,1H3,(H,35,40).
What are the key properties of N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 579.77 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 10840974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).