2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C16H22N4S2 — CID 124882253

IUPAC2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nnc(CN2CCC[C@@H](c3nc4c(s3)CCCC4)C2)s1
InChIInChI=1S/C16H22N4S2/c1-11-18-19-15(21-11)10-20-8-4-5-12(9-20)16-17-13-6-2-3-7-14(13)22-16/h12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLMVJKAJVIHCLDB-GFCCVEGCSA-N
MW334.51 g/mol
LogP3.56
Rot. Bonds3

About 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 124882253) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID124882253
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nnc(CN2CCC[C@@H](c3nc4c(s3)CCCC4)C2)s1
InChIInChI=1S/C16H22N4S2/c1-11-18-19-15(21-11)10-20-8-4-5-12(9-20)16-17-13-6-2-3-7-14(13)22-16/h12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLMVJKAJVIHCLDB-GFCCVEGCSA-N
XLogP3.56
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide
CID 124610046
2-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 133472763
2-methyl-5-[[(3R)-3-propoxypiperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125163722
2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 124616424
2-[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 122138623
2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
CID 131928480
2-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 139009435
2-methyl-5-[[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125136306
2-[1-[1-(4-methylphenyl)tetrazol-5-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 139009432
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120639442
2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429945
1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 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) is 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1nnc(CN2CCC[C@@H](c3nc4c(s3)CCCC4)C2)s1.
What is the InChIKey of 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is LMVJKAJVIHCLDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-11-18-19-15(21-11)10-20-8-4-5-12(9-20)16-17-13-6-2-3-7-14(13)22-16/h12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 334.51 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 124882253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).