5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

C22H21N3O3S — CID 10069967

IUPAC5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCc3cccnc3)sc2c(OC)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-26-18-11-17-21(29-22(25-17)24-13-16-9-6-10-23-12-16)20(27-2)19(18)28-14-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyTTXQSROYSAPNPF-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.90
Rot. Bonds8

About 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 10069967) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID10069967
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCc3cccnc3)sc2c(OC)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-26-18-11-17-21(29-22(25-17)24-13-16-9-6-10-23-12-16)20(27-2)19(18)28-14-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyTTXQSROYSAPNPF-UHFFFAOYSA-N
XLogP4.90
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 10069967) is 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine is COc1cc2nc(NCc3cccnc3)sc2c(OC)c1OCc1ccccc1.
What is the InChIKey of 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is TTXQSROYSAPNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-26-18-11-17-21(29-22(25-17)24-13-16-9-6-10-23-12-16)20(27-2)19(18)28-14-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,25).
What are the key properties of 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 407.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-6-phenylmethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 10069967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).