1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one

C28H30N4O2S2 — CID 147109926

IUPAC1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2nnc(CCCCc3nnc(CC(=O)Cc4cccc(C)c4)s3)s2)c1
InChIInChI=1S/C28H30N4O2S2/c1-19-7-5-9-21(13-19)15-23(33)17-27-31-29-25(35-27)11-3-4-12-26-30-32-28(36-26)18-24(34)16-22-10-6-8-20(2)14-22/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3
InChIKeyBMHPLOSJKDVMGP-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.28
Rot. Bonds13

About 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one

1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one (PubChem CID 147109926) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
PubChem CID147109926
Molecular FormulaC28H30N4O2S2
Molecular Weight518.71 g/mol
Exact Mass518.18
IUPAC Name1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2nnc(CCCCc3nnc(CC(=O)Cc4cccc(C)c4)s3)s2)c1
InChIInChI=1S/C28H30N4O2S2/c1-19-7-5-9-21(13-19)15-23(33)17-27-31-29-25(35-27)11-3-4-12-26-30-32-28(36-26)18-24(34)16-22-10-6-8-20(2)14-22/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3
InChIKeyBMHPLOSJKDVMGP-UHFFFAOYSA-N
XLogP5.28
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one
CID 174915698
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63384132
N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
CID 157250583
2-chloro-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63386259
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen
CID 161490155
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
azanium 2-(3-methylphenyl)acetate
CID 141323779

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The IUPAC name of 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one (CID 147109926) is 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one is Cc1cccc(CC(=O)Cc2nnc(CCCCc3nnc(CC(=O)Cc4cccc(C)c4)s3)s2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The InChIKey is BMHPLOSJKDVMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S2/c1-19-7-5-9-21(13-19)15-23(33)17-27-31-29-25(35-27)11-3-4-12-26-30-32-28(36-26)18-24(34)16-22-10-6-8-20(2)14-22/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one has a molecular weight of 518.71 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one is sourced from PubChem (CID 147109926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).