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

C19H21N3OS — CID 97323193

IUPAC(7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1ccc(-c2nc(CN[C@H]3CCCc4nc(C)sc43)co2)cc1
InChIInChI=1S/C19H21N3OS/c1-12-6-8-14(9-7-12)19-22-15(11-23-19)10-20-16-4-3-5-17-18(16)24-13(2)21-17/h6-9,11,16,20H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyAOUHBIJFDFXRNE-INIZCTEOSA-N
MW339.46 g/mol
LogP4.58
Rot. Bonds4

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

(7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 97323193) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name(7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID97323193
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1ccc(-c2nc(CN[C@H]3CCCc4nc(C)sc43)co2)cc1
InChIInChI=1S/C19H21N3OS/c1-12-6-8-14(9-7-12)19-22-15(11-23-19)10-20-16-4-3-5-17-18(16)24-13(2)21-17/h6-9,11,16,20H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyAOUHBIJFDFXRNE-INIZCTEOSA-N
XLogP4.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 97323193) is (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is Cc1ccc(-c2nc(CN[C@H]3CCCc4nc(C)sc43)co2)cc1.
What is the InChIKey of (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is AOUHBIJFDFXRNE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-6-8-14(9-7-12)19-22-15(11-23-19)10-20-16-4-3-5-17-18(16)24-13(2)21-17/h6-9,11,16,20H,3-5,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
(7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 339.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 97323193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).