2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole

C22H24N6OS — CID 651877

IUPAC2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N6OS/c1-29-18-8-6-16(7-9-18)14-28-21(24-25-26-28)15-27-12-10-17(11-13-27)22-23-19-4-2-3-5-20(19)30-22/h2-9,17H,10-15H2,1H3
InChIKeyUGHSOPGSPAELQX-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.72
Rot. Bonds6

About 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 651877) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID651877
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N6OS/c1-29-18-8-6-16(7-9-18)14-28-21(24-25-26-28)15-27-12-10-17(11-13-27)22-23-19-4-2-3-5-20(19)30-22/h2-9,17H,10-15H2,1H3
InChIKeyUGHSOPGSPAELQX-UHFFFAOYSA-N
XLogP3.72
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole (CID 651877) is 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole is COc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is UGHSOPGSPAELQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-29-18-8-6-16(7-9-18)14-28-21(24-25-26-28)15-27-12-10-17(11-13-27)22-23-19-4-2-3-5-20(19)30-22/h2-9,17H,10-15H2,1H3.
What are the key properties of 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 420.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 651877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).