N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

C17H20N2OS2 — CID 5004676

IUPACN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCC1CCc2nc(NC(=O)CCSc3ccccc3)sc2C1
InChIInChI=1S/C17H20N2OS2/c1-12-7-8-14-15(11-12)22-17(18-14)19-16(20)9-10-21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20)
InChIKeyRSLHFNPFIYIRQZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.39
Rot. Bonds5

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 5004676) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID5004676
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCC1CCc2nc(NC(=O)CCSc3ccccc3)sc2C1
InChIInChI=1S/C17H20N2OS2/c1-12-7-8-14-15(11-12)22-17(18-14)19-16(20)9-10-21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20)
InChIKeyRSLHFNPFIYIRQZ-UHFFFAOYSA-N
XLogP4.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 5004676) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CC1CCc2nc(NC(=O)CCSc3ccccc3)sc2C1.
What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is RSLHFNPFIYIRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-12-7-8-14-15(11-12)22-17(18-14)19-16(20)9-10-21-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 332.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 5004676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).