3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C19H24N2O2S2 — CID 97027434

IUPAC3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCCC[C@@H]1CCc2nc(NC(=O)c3cccc(C[S@](C)=O)c3)sc2C1
InChIInChI=1S/C19H24N2O2S2/c1-3-5-13-8-9-16-17(11-13)24-19(20-16)21-18(22)15-7-4-6-14(10-15)12-25(2)23/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,20,21,22)/t13-,25+/m1/s1
InChIKeyYNRISUSPIVHBCO-SHZVTRLKSA-N
MW376.55 g/mol
LogP4.18
Rot. Bonds6

About 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 97027434) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID97027434
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCCC[C@@H]1CCc2nc(NC(=O)c3cccc(C[S@](C)=O)c3)sc2C1
InChIInChI=1S/C19H24N2O2S2/c1-3-5-13-8-9-16-17(11-13)24-19(20-16)21-18(22)15-7-4-6-14(10-15)12-25(2)23/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,20,21,22)/t13-,25+/m1/s1
InChIKeyYNRISUSPIVHBCO-SHZVTRLKSA-N
XLogP4.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-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

N-[3-[[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 52817572
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
2-(methoxymethyl)-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60610265
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43981130
3-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 17011098
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
CID 18138513
3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551033
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 123442999
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 97027434) is 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CCC[C@@H]1CCc2nc(NC(=O)c3cccc(C[S@](C)=O)c3)sc2C1.
What is the InChIKey of 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is YNRISUSPIVHBCO-SHZVTRLKSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-3-5-13-8-9-16-17(11-13)24-19(20-16)21-18(22)15-7-4-6-14(10-15)12-25(2)23/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,20,21,22)/t13-,25+/m1/s1.
What are the key properties of 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 376.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 97027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).