6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine

C21H23N5S — CID 123216323

IUPAC6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
SMILESCC1CCCCC1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C21H23N5S/c1-14-5-2-3-6-16(14)24-21-25-17-9-8-15(11-19(17)27-21)12-26-13-23-18-7-4-10-22-20(18)26/h4,7-11,13-14,16H,2-3,5-6,12H2,1H3,(H,24,25)
InChIKeyHSXDUJWERGMMGE-UHFFFAOYSA-N
MW377.52 g/mol
LogP5.08
Rot. Bonds4

About 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine

6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine (PubChem CID 123216323) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
PubChem CID123216323
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
SMILESCC1CCCCC1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C21H23N5S/c1-14-5-2-3-6-16(14)24-21-25-17-9-8-15(11-19(17)27-21)12-26-13-23-18-7-4-10-22-20(18)26/h4,7-11,13-14,16H,2-3,5-6,12H2,1H3,(H,24,25)
InChIKeyHSXDUJWERGMMGE-UHFFFAOYSA-N
XLogP5.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine (CID 123216323) is 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine is CC1CCCCC1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1.
What is the InChIKey of 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine?
The InChIKey is HSXDUJWERGMMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-14-5-2-3-6-16(14)24-21-25-17-9-8-15(11-19(17)27-21)12-26-13-23-18-7-4-10-22-20(18)26/h4,7-11,13-14,16H,2-3,5-6,12H2,1H3,(H,24,25).
What are the key properties of 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine?
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine has a molecular weight of 377.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123216323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).