4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one

C19H23N5OS — CID 163344796

IUPAC4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1cccc2sc(N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)nc12
InChIInChI=1S/C19H23N5OS/c1-12-4-3-5-15-16(12)20-18(26-15)23-10-8-13(9-11-23)17-21-22(2)19(25)24(17)14-6-7-14/h3-5,13-14H,6-11H2,1-2H3
InChIKeyIGSGOZYTELHZDP-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.22
Rot. Bonds3

About 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 163344796) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID163344796
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1cccc2sc(N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)nc12
InChIInChI=1S/C19H23N5OS/c1-12-4-3-5-15-16(12)20-18(26-15)23-10-8-13(9-11-23)17-21-22(2)19(25)24(17)14-6-7-14/h3-5,13-14H,6-11H2,1-2H3
InChIKeyIGSGOZYTELHZDP-UHFFFAOYSA-N
XLogP3.22
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 163344796) is 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one is Cc1cccc2sc(N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)nc12.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is IGSGOZYTELHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-12-4-3-5-15-16(12)20-18(26-15)23-10-8-13(9-11-23)17-21-22(2)19(25)24(17)14-6-7-14/h3-5,13-14H,6-11H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 369.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).