2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide

C25H24N4O2S3 — CID 67262601

IUPAC2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCSC2CNC(=O)c2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C25H24N4O2S3/c1-14-5-4-6-17(11-14)23-22(28-16(3)34-23)25(31)29-9-10-32-21(29)13-26-24(30)18-7-8-20-19(12-18)27-15(2)33-20/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,26,30)
InChIKeyRPYDZGSEWSIBFN-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.29
Rot. Bonds5

About 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide

2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 67262601) has the molecular formula C25H24N4O2S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
PubChem CID67262601
Molecular FormulaC25H24N4O2S3
Molecular Weight508.69 g/mol
Exact Mass508.11
IUPAC Name2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCSC2CNC(=O)c2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C25H24N4O2S3/c1-14-5-4-6-17(11-14)23-22(28-16(3)34-23)25(31)29-9-10-32-21(29)13-26-24(30)18-7-8-20-19(12-18)27-15(2)33-20/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,26,30)
InChIKeyRPYDZGSEWSIBFN-UHFFFAOYSA-N
XLogP5.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide 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

Rwj-50353
CID 9872263
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxamide
CID 23646612
acs.jmedchem.1c00409_ST.51
CID 72708326
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646579
Amcasertib
CID 25190990
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10721366
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11179962
(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11261159
(2S)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11386863
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-6-carbamimidamido-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 22861512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide (CID 67262601) is 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2CCSC2CNC(=O)c2ccc3sc(C)nc3c2)c1.
What is the InChIKey of 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is RPYDZGSEWSIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S3/c1-14-5-4-6-17(11-14)23-22(28-16(3)34-23)25(31)29-9-10-32-21(29)13-26-24(30)18-7-8-20-19(12-18)27-15(2)33-20/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,26,30).
What are the key properties of 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide?
2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 508.69 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 67262601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).