5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole

C18H21ClN2S — CID 56513636

IUPAC5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
SMILESClc1ccc2sc(C3CCN(C4C=CCCC4)CC3)nc2c1
InChIInChI=1S/C18H21ClN2S/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h2,4,6-7,12-13,15H,1,3,5,8-11H2
InChIKeyNAYWHDIRYUJTJU-UHFFFAOYSA-N
MW332.90 g/mol
LogP5.24
Rot. Bonds2

About 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole

5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 56513636) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID56513636
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
SMILESClc1ccc2sc(C3CCN(C4C=CCCC4)CC3)nc2c1
InChIInChI=1S/C18H21ClN2S/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h2,4,6-7,12-13,15H,1,3,5,8-11H2
InChIKeyNAYWHDIRYUJTJU-UHFFFAOYSA-N
XLogP5.24
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.90
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339
5-chloro-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 63030611
3-(5-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 66030593
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
2-(azepan-2-yl)-5-chloro-1,3-benzothiazole
CID 64560708
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 34890128
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
5-chloro-2-[1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 154758710
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole (CID 56513636) is 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole is Clc1ccc2sc(C3CCN(C4C=CCCC4)CC3)nc2c1.
What is the InChIKey of 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is NAYWHDIRYUJTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h2,4,6-7,12-13,15H,1,3,5,8-11H2.
What are the key properties of 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole?
5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 332.90 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 56513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).