5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole

C19H19ClN4S — CID 175651732

IUPAC5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3C4CC3CN(Cc3ccncc3)C4)nc12
InChIInChI=1S/C19H19ClN4S/c1-12-16(20)2-3-17-18(12)22-19(25-17)24-14-8-15(24)11-23(10-14)9-13-4-6-21-7-5-13/h2-7,14-15H,8-11H2,1H3
InChIKeyKBVYBEVEZVTHPL-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.12
Rot. Bonds3

About 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole

5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole (PubChem CID 175651732) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole
PubChem CID175651732
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3C4CC3CN(Cc3ccncc3)C4)nc12
InChIInChI=1S/C19H19ClN4S/c1-12-16(20)2-3-17-18(12)22-19(25-17)24-14-8-15(24)11-23(10-14)9-13-4-6-21-7-5-13/h2-7,14-15H,8-11H2,1H3
InChIKeyKBVYBEVEZVTHPL-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole (CID 175651732) is 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole is Cc1c(Cl)ccc2sc(N3C4CC3CN(Cc3ccncc3)C4)nc12.
What is the InChIKey of 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole?
The InChIKey is KBVYBEVEZVTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-12-16(20)2-3-17-18(12)22-19(25-17)24-14-8-15(24)11-23(10-14)9-13-4-6-21-7-5-13/h2-7,14-15H,8-11H2,1H3.
What are the key properties of 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole?
5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole has a molecular weight of 370.91 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 175651732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).