2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole

C22H26N4O3S2 — CID 30863270

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(N2CCN(c3nnc(SCc4cc(OC)cc(OC)c4)s3)CC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-27-18-6-4-17(5-7-18)25-8-10-26(11-9-25)21-23-24-22(31-21)30-15-16-12-19(28-2)14-20(13-16)29-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCVSYGSAFVXOUGY-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.18
Rot. Bonds8

About 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 30863270) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID30863270
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(N2CCN(c3nnc(SCc4cc(OC)cc(OC)c4)s3)CC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-27-18-6-4-17(5-7-18)25-8-10-26(11-9-25)21-23-24-22(31-21)30-15-16-12-19(28-2)14-20(13-16)29-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCVSYGSAFVXOUGY-UHFFFAOYSA-N
XLogP4.18
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazole
CID 30863381
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
N,N-diethyl-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanamine
CID 30863378
3-(methoxymethyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133352235
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 33274379
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997675
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 30863270) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole is COc1ccc(N2CCN(c3nnc(SCc4cc(OC)cc(OC)c4)s3)CC2)cc1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is CVSYGSAFVXOUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-27-18-6-4-17(5-7-18)25-8-10-26(11-9-25)21-23-24-22(31-21)30-15-16-12-19(28-2)14-20(13-16)29-3/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 458.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 30863270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).