3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide

C29H36N2O6S2 — CID 147321126

IUPAC3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CC(C)C)cs2)cc(OC)c1C
InChIInChI=1S/C29H36N2O6S2/c1-20(2)18-39(34,35)19-25(32)24-17-38-28(30-24)16-31(13-9-12-22-10-7-6-8-11-22)29(33)23-14-26(36-4)21(3)27(15-23)37-5/h6-8,10-11,14-15,17,20H,9,12-13,16,18-19H2,1-5H3
InChIKeyCZVAUQRLADUNDV-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.00
Rot. Bonds14

About 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide

3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide (PubChem CID 147321126) has the molecular formula C29H36N2O6S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
PubChem CID147321126
Molecular FormulaC29H36N2O6S2
Molecular Weight572.75 g/mol
Exact Mass572.20
IUPAC Name3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CC(C)C)cs2)cc(OC)c1C
InChIInChI=1S/C29H36N2O6S2/c1-20(2)18-39(34,35)19-25(32)24-17-38-28(30-24)16-31(13-9-12-22-10-7-6-8-11-22)29(33)23-14-26(36-4)21(3)27(15-23)37-5/h6-8,10-11,14-15,17,20H,9,12-13,16,18-19H2,1-5H3
InChIKeyCZVAUQRLADUNDV-UHFFFAOYSA-N
XLogP5.00
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide 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 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide (CID 147321126) is 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CC(C)C)cs2)cc(OC)c1C.
What is the InChIKey of 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is CZVAUQRLADUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S2/c1-20(2)18-39(34,35)19-25(32)24-17-38-28(30-24)16-31(13-9-12-22-10-7-6-8-11-22)29(33)23-14-26(36-4)21(3)27(15-23)37-5/h6-8,10-11,14-15,17,20H,9,12-13,16,18-19H2,1-5H3.
What are the key properties of 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 572.75 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 147321126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).