3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole

C22H22ClN5OS — CID 11965635

IUPAC3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
SMILESCOCc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5OS/c1-29-14-20-24-25-21(28(20)17-8-6-16(23)7-9-17)15-10-12-27(13-11-15)22-18-4-2-3-5-19(18)30-26-22/h2-9,15H,10-14H2,1H3
InChIKeyFFUWKBSKMZEKSZ-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.06
Rot. Bonds5

About 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole

3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole (PubChem CID 11965635) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
PubChem CID11965635
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
SMILESCOCc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5OS/c1-29-14-20-24-25-21(28(20)17-8-6-16(23)7-9-17)15-10-12-27(13-11-15)22-18-4-2-3-5-19(18)30-26-22/h2-9,15H,10-14H2,1H3
InChIKeyFFUWKBSKMZEKSZ-UHFFFAOYSA-N
XLogP5.06
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole (CID 11965635) is 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole is COCc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The InChIKey is FFUWKBSKMZEKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-29-14-20-24-25-21(28(20)17-8-6-16(23)7-9-17)15-10-12-27(13-11-15)22-18-4-2-3-5-19(18)30-26-22/h2-9,15H,10-14H2,1H3.
What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole has a molecular weight of 439.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 11965635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).