3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine

C22H27N5OS — CID 15125473

IUPAC3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine
SMILESCCn1nc(C)s/c1=N\c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H27N5OS/c1-4-27-22(29-17(2)24-27)23-18-5-7-19(8-6-18)25-13-15-26(16-14-25)20-9-11-21(28-3)12-10-20/h5-12H,4,13-16H2,1-3H3/b23-22-
InChIKeyZVXYBCKHZWTRDU-FCQUAONHSA-N
MW409.56 g/mol
LogP3.84
Rot. Bonds5

About 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine

3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine (PubChem CID 15125473) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine
PubChem CID15125473
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine
SMILESCCn1nc(C)s/c1=N\c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H27N5OS/c1-4-27-22(29-17(2)24-27)23-18-5-7-19(8-6-18)25-13-15-26(16-14-25)20-9-11-21(28-3)12-10-20/h5-12H,4,13-16H2,1-3H3/b23-22-
InChIKeyZVXYBCKHZWTRDU-FCQUAONHSA-N
XLogP3.84
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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CID 12854846
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CID 4296013
N-(4-methoxyphenyl)-1,3-dimethyl-1,3-diazinan-2-imine
CID 171055873
1-(4-methoxyphenyl)piperidine
CID 10130315
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
CID 12877034
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
CID 110384861
N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
CID 112925591
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine (CID 15125473) is 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine is CCn1nc(C)s/c1=N\c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine?
The InChIKey is ZVXYBCKHZWTRDU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-4-27-22(29-17(2)24-27)23-18-5-7-19(8-6-18)25-13-15-26(16-14-25)20-9-11-21(28-3)12-10-20/h5-12H,4,13-16H2,1-3H3/b23-22-.
What are the key properties of 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine?
3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine has a molecular weight of 409.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 15125473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).