3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C25H31N5O4S — CID 5209711

IUPAC3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(CCN3CCN(c4ccc(C)cc4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O4S/c1-17-5-7-19(8-6-17)30-13-11-29(12-14-30)10-9-22-27-28-25(35-22)26-24(31)18-15-20(32-2)23(34-4)21(16-18)33-3/h5-8,15-16H,9-14H2,1-4H3,(H,26,28,31)
InChIKeyKEENDFXOPHAFRF-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.49
Rot. Bonds9

About 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5209711) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID5209711
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(CCN3CCN(c4ccc(C)cc4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O4S/c1-17-5-7-19(8-6-17)30-13-11-29(12-14-30)10-9-22-27-28-25(35-22)26-24(31)18-15-20(32-2)23(34-4)21(16-18)33-3/h5-8,15-16H,9-14H2,1-4H3,(H,26,28,31)
InChIKeyKEENDFXOPHAFRF-UHFFFAOYSA-N
XLogP3.49
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517783
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
3,4-dichloro-N-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946418
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
4-fluoro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946415
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide
CID 22517786
3,4,5-trimethoxy-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545207
N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3537697
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35182220
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 5209711) is 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nnc(CCN3CCN(c4ccc(C)cc4)CC3)s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KEENDFXOPHAFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17-5-7-19(8-6-17)30-13-11-29(12-14-30)10-9-22-27-28-25(35-22)26-24(31)18-15-20(32-2)23(34-4)21(16-18)33-3/h5-8,15-16H,9-14H2,1-4H3,(H,26,28,31).
What are the key properties of 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 497.62 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).