6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate

C33H46F3NO3S — CID 140509635

IUPAC6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C#CC2CCC(C#CC3NC4CCCCC4S3)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C33H46F3NO3S/c1-2-32(38)40-22-8-4-3-7-21-39-27-18-14-24(15-19-27)11-12-25-13-16-26(28(23-25)33(34,35)36)17-20-31-37-29-9-5-6-10-30(29)41-31/h2,24-31,37H,1,3-10,13-16,18-19,21-23H2
InChIKeyAIYJFQQAXNFCTD-UHFFFAOYSA-N
MW593.80 g/mol
LogP7.43
Rot. Bonds9

About 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate

6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate (PubChem CID 140509635) has the molecular formula C33H46F3NO3S and a molecular weight of 593.80 g/mol. Its IUPAC name is 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
PubChem CID140509635
Molecular FormulaC33H46F3NO3S
Molecular Weight593.80 g/mol
Exact Mass593.32
IUPAC Name6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C#CC2CCC(C#CC3NC4CCCCC4S3)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C33H46F3NO3S/c1-2-32(38)40-22-8-4-3-7-21-39-27-18-14-24(15-19-27)11-12-25-13-16-26(28(23-25)33(34,35)36)17-20-31-37-29-9-5-6-10-30(29)41-31/h2,24-31,37H,1,3-10,13-16,18-19,21-23H2
InChIKeyAIYJFQQAXNFCTD-UHFFFAOYSA-N
XLogP7.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate with MolForge

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Related Compounds

5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate
CID 140509797
2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate
CID 140509631
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
5-prop-2-enoyloxypentyl 2-cyclohexylprop-2-enoate
CID 69230771
11-fluoroundecyl prop-2-enoate
CID 88673047
14-fluorotetradecyl prop-2-enoate
CID 142675259
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
6-(5-cyclohexylpentylamino)hexyl prop-2-enoate
CID 70560531
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
CID 140509816

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate (CID 140509635) is 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOC1CCC(C#CC2CCC(C#CC3NC4CCCCC4S3)C(C(F)(F)F)C2)CC1.
What is the InChIKey of 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate?
The InChIKey is AIYJFQQAXNFCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F3NO3S/c1-2-32(38)40-22-8-4-3-7-21-39-27-18-14-24(15-19-27)11-12-25-13-16-26(28(23-25)33(34,35)36)17-20-31-37-29-9-5-6-10-30(29)41-31/h2,24-31,37H,1,3-10,13-16,18-19,21-23H2.
What are the key properties of 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate?
6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate has a molecular weight of 593.80 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 140509635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).