2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole

C27H41BrN2OS — CID 15597073

IUPAC2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCC)CC3)s2)cc1Br
InChIInChI=1S/C27H41BrN2OS/c1-3-5-7-8-9-10-11-19-31-25-18-17-23(20-24(25)28)27-30-29-26(32-27)22-15-13-21(14-16-22)12-6-4-2/h17-18,20-22H,3-16,19H2,1-2H3
InChIKeyWNCUHHQSGMACFL-UHFFFAOYSA-N
MW521.61 g/mol
LogP9.56
Rot. Bonds14

About 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole

2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 15597073) has the molecular formula C27H41BrN2OS and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole
PubChem CID15597073
Molecular FormulaC27H41BrN2OS
Molecular Weight521.61 g/mol
Exact Mass520.21
IUPAC Name2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCC)CC3)s2)cc1Br
InChIInChI=1S/C27H41BrN2OS/c1-3-5-7-8-9-10-11-19-31-25-18-17-23(20-24(25)28)27-30-29-26(32-27)22-15-13-21(14-16-22)12-6-4-2/h17-18,20-22H,3-16,19H2,1-2H3
InChIKeyWNCUHHQSGMACFL-UHFFFAOYSA-N
XLogP9.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 153428373
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
CID 11037308
2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-heptoxybenzene
CID 101293515
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole (CID 15597073) is 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole is CCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCC)CC3)s2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is WNCUHHQSGMACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BrN2OS/c1-3-5-7-8-9-10-11-19-31-25-18-17-23(20-24(25)28)27-30-29-26(32-27)22-15-13-21(14-16-22)12-6-4-2/h17-18,20-22H,3-16,19H2,1-2H3.
What are the key properties of 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole?
2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 521.61 g/mol, XLogP of 9.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 15597073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).