2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C15H18N2OS — CID 64975549

IUPAC2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCOc1ccc(Cc2nc3c(s2)CCCC3N)cc1
InChIInChI=1S/C15H18N2OS/c1-18-11-7-5-10(6-8-11)9-14-17-15-12(16)3-2-4-13(15)19-14/h5-8,12H,2-4,9,16H2,1H3
InChIKeyKOHBFNYUNLLKAJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.08
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64975549) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64975549
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCOc1ccc(Cc2nc3c(s2)CCCC3N)cc1
InChIInChI=1S/C15H18N2OS/c1-18-11-7-5-10(6-8-11)9-14-17-15-12(16)3-2-4-13(15)19-14/h5-8,12H,2-4,9,16H2,1H3
InChIKeyKOHBFNYUNLLKAJ-UHFFFAOYSA-N
XLogP3.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64975549) is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is COc1ccc(Cc2nc3c(s2)CCCC3N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is KOHBFNYUNLLKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-18-11-7-5-10(6-8-11)9-14-17-15-12(16)3-2-4-13(15)19-14/h5-8,12H,2-4,9,16H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 274.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64975549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).