1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one

C41H39N5O3S — CID 66779735

IUPAC1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one
SMILESO=C(c1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C41H39N5O3S/c47-38(45-28-34(29-45)43-19-21-44(22-20-43)39(48)37-42-18-23-50-37)33-16-17-36-35(24-33)41(25-30-10-4-1-5-11-30,26-31-12-6-2-7-13-31)40(49)46(36)27-32-14-8-3-9-15-32/h1-18,23-24,34H,19-22,25-29H2
InChIKeyVKBPWSIRTNLAPL-UHFFFAOYSA-N
MW681.86 g/mol
LogP5.70
Rot. Bonds9

About 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one

1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one (PubChem CID 66779735) has the molecular formula C41H39N5O3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one.

Molecular Properties

Compound Name1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one
PubChem CID66779735
Molecular FormulaC41H39N5O3S
Molecular Weight681.86 g/mol
Exact Mass681.28
IUPAC Name1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one
SMILESO=C(c1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C41H39N5O3S/c47-38(45-28-34(29-45)43-19-21-44(22-20-43)39(48)37-42-18-23-50-37)33-16-17-36-35(24-33)41(25-30-10-4-1-5-11-30,26-31-12-6-2-7-13-31)40(49)46(36)27-32-14-8-3-9-15-32/h1-18,23-24,34H,19-22,25-29H2
InChIKeyVKBPWSIRTNLAPL-UHFFFAOYSA-N
XLogP5.70
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-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 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one?
The IUPAC name of 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one (CID 66779735) is 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one.
What is the SMILES notation for 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one?
The canonical SMILES for 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one is O=C(c1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one?
The InChIKey is VKBPWSIRTNLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N5O3S/c47-38(45-28-34(29-45)43-19-21-44(22-20-43)39(48)37-42-18-23-50-37)33-16-17-36-35(24-33)41(25-30-10-4-1-5-11-30,26-31-12-6-2-7-13-31)40(49)46(36)27-32-14-8-3-9-15-32/h1-18,23-24,34H,19-22,25-29H2.
What are the key properties of 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one?
1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one has a molecular weight of 681.86 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one is sourced from PubChem (CID 66779735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).