2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C18H26N4S — CID 124616424

IUPAC2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1cn(CCCN2CCC[C@H](c3nc4c(s3)CCCC4)C2)cn1
InChIInChI=1S/C18H26N4S/c1-2-7-17-16(6-1)20-18(23-17)15-5-3-9-21(13-15)10-4-11-22-12-8-19-14-22/h8,12,14-15H,1-7,9-11,13H2/t15-/m0/s1
InChIKeyHBBQTTKMINXYJY-HNNXBMFYSA-N
MW330.50 g/mol
LogP3.49
Rot. Bonds5

About 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 124616424) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID124616424
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1cn(CCCN2CCC[C@H](c3nc4c(s3)CCCC4)C2)cn1
InChIInChI=1S/C18H26N4S/c1-2-7-17-16(6-1)20-18(23-17)15-5-3-9-21(13-15)10-4-11-22-12-8-19-14-22/h8,12,14-15H,1-7,9-11,13H2/t15-/m0/s1
InChIKeyHBBQTTKMINXYJY-HNNXBMFYSA-N
XLogP3.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 122138623
3-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propane-1-sulfonamide
CID 124610046
[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]methanamine
CID 61493085
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
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
N-[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]benzenesulfonamide
CID 84598150
1-[3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propyl]imidazole
CID 75483244
2-[1-(3-imidazol-1-ylpropyl)pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 128983552
2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429945
3-chloro-1-(3-imidazol-1-ylpropyl)-4-methylpiperidine
CID 102960102
2-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 133472763
1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
CID 114800577

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 124616424) is 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is c1cn(CCCN2CCC[C@H](c3nc4c(s3)CCCC4)C2)cn1.
What is the InChIKey of 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is HBBQTTKMINXYJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-2-7-17-16(6-1)20-18(23-17)15-5-3-9-21(13-15)10-4-11-22-12-8-19-14-22/h8,12,14-15H,1-7,9-11,13H2/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 330.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 124616424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).