N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide

C21H18N4O2S2 — CID 42208874

IUPACN-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc2sc(NC(=O)CCc3csc(NC(=O)c4ccccc4)n3)nc12
InChIInChI=1S/C21H18N4O2S2/c1-13-6-5-9-16-18(13)24-21(29-16)23-17(26)11-10-15-12-28-20(22-15)25-19(27)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,22,25,27)(H,23,24,26)
InChIKeyHMWMIPRBFJXQOQ-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.88
Rot. Bonds6

About N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide

N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 42208874) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
PubChem CID42208874
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc2sc(NC(=O)CCc3csc(NC(=O)c4ccccc4)n3)nc12
InChIInChI=1S/C21H18N4O2S2/c1-13-6-5-9-16-18(13)24-21(29-16)23-17(26)11-10-15-12-28-20(22-15)25-19(27)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,22,25,27)(H,23,24,26)
InChIKeyHMWMIPRBFJXQOQ-UHFFFAOYSA-N
XLogP4.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide 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

2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998
N-[4-[3-(4-bromoanilino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208842
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
CID 159176709
N-[4-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208483
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208698
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
N-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51250959
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide (CID 42208874) is N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide is Cc1cccc2sc(NC(=O)CCc3csc(NC(=O)c4ccccc4)n3)nc12.
What is the InChIKey of N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is HMWMIPRBFJXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-13-6-5-9-16-18(13)24-21(29-16)23-17(26)11-10-15-12-28-20(22-15)25-19(27)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,22,25,27)(H,23,24,26).
What are the key properties of N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 422.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 42208874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).