5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine

C23H21N3OS — CID 72706939

IUPAC5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCc3cccnc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-11-9-19(10-12-20)22-21(14-17-6-3-2-4-7-17)28-23(26-22)25-16-18-8-5-13-24-15-18/h2-13,15H,14,16H2,1H3,(H,25,26)
InChIKeyVTPWIMMPQSQPIQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.42
Rot. Bonds7

About 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine

5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 72706939) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
PubChem CID72706939
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCc3cccnc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-11-9-19(10-12-20)22-21(14-17-6-3-2-4-7-17)28-23(26-22)25-16-18-8-5-13-24-15-18/h2-13,15H,14,16H2,1H3,(H,25,26)
InChIKeyVTPWIMMPQSQPIQ-UHFFFAOYSA-N
XLogP5.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine (CID 72706939) is 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine is COc1ccc(-c2nc(NCc3cccnc3)sc2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The InChIKey is VTPWIMMPQSQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-20-11-9-19(10-12-20)22-21(14-17-6-3-2-4-7-17)28-23(26-22)25-16-18-8-5-13-24-15-18/h2-13,15H,14,16H2,1H3,(H,25,26).
What are the key properties of 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 387.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 72706939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).