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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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).