3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

C18H22N2OS2 — CID 7254576

IUPAC3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
InChIInChI=1S/C18H22N2OS2/c1-12-3-6-14(7-4-12)22-10-9-17(21)20-18-19-15-8-5-13(2)11-16(15)23-18/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyAUUYNRQEPLFOAP-ZDUSSCGKSA-N
MW346.52 g/mol
LogP4.70
Rot. Bonds5

About 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide (PubChem CID 7254576) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
PubChem CID7254576
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
InChIInChI=1S/C18H22N2OS2/c1-12-3-6-14(7-4-12)22-10-9-17(21)20-18-19-15-8-5-13(2)11-16(15)23-18/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyAUUYNRQEPLFOAP-ZDUSSCGKSA-N
XLogP4.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide 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

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254584
3-(4-methylphenyl)sulfanyl-N-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 44976370
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 4572571
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 119689310
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254572
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 18270741
N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 82194128

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide (CID 7254576) is 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide is Cc1ccc(SCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is AUUYNRQEPLFOAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-12-3-6-14(7-4-12)22-10-9-17(21)20-18-19-15-8-5-13(2)11-16(15)23-18/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 346.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 7254576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).