2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C20H24N6S — CID 139009432

IUPAC2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1ccc(-n2nnnc2N2CCCC(c3nc4c(s3)CCCC4)C2)cc1
InChIInChI=1S/C20H24N6S/c1-14-8-10-16(11-9-14)26-20(22-23-24-26)25-12-4-5-15(13-25)19-21-17-6-2-3-7-18(17)27-19/h8-11,15H,2-7,12-13H2,1H3
InChIKeyYKWQEDCFLMFUOX-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.69
Rot. Bonds3

About 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 139009432) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID139009432
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1ccc(-n2nnnc2N2CCCC(c3nc4c(s3)CCCC4)C2)cc1
InChIInChI=1S/C20H24N6S/c1-14-8-10-16(11-9-14)26-20(22-23-24-26)25-12-4-5-15(13-25)19-21-17-6-2-3-7-18(17)27-19/h8-11,15H,2-7,12-13H2,1H3
InChIKeyYKWQEDCFLMFUOX-UHFFFAOYSA-N
XLogP3.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole with MolForge

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Related Compounds

1-[1-(4-methylphenyl)tetrazol-5-yl]piperidine-3-carboxylic acid
CID 122051249
2-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 139009435
2-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 133472763
2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 139009436
4-[[(3R)-1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]methyl]morpholine
CID 126812435
N-[[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]methyl]acetamide
CID 133274899
2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 124882253
1-[[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]methyl]-4-pyridin-2-ylpiperazine
CID 133279610
(3S)-N-(cyclopropylmethyl)-1-[1-(4-methylphenyl)tetrazol-5-yl]piperidine-3-carboxamide
CID 94521674
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 102986512
4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane
CID 138998130

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 139009432) is 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1ccc(-n2nnnc2N2CCCC(c3nc4c(s3)CCCC4)C2)cc1.
What is the InChIKey of 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is YKWQEDCFLMFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-14-8-10-16(11-9-14)26-20(22-23-24-26)25-12-4-5-15(13-25)19-21-17-6-2-3-7-18(17)27-19/h8-11,15H,2-7,12-13H2,1H3.
What are the key properties of 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 380.52 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 139009432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).