3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

C30H33N9O2S2 — CID 155544008

IUPAC3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)c(C)c1
InChIInChI=1S/C30H33N9O2S2/c1-20-12-13-23(21(2)16-20)18-39-19-24(33-38-39)14-15-25(40)31-29-36-34-27(42-29)10-6-7-11-28-35-37-30(43-28)32-26(41)17-22-8-4-3-5-9-22/h3-5,8-9,12-13,16,19H,6-7,10-11,14-15,17-18H2,1-2H3,(H,31,36,40)(H,32,37,41)
InChIKeyUEYZNLMORAVFHM-UHFFFAOYSA-N
MW615.79 g/mol
LogP4.96
Rot. Bonds14

About 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 155544008) has the molecular formula C30H33N9O2S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID155544008
Molecular FormulaC30H33N9O2S2
Molecular Weight615.79 g/mol
Exact Mass615.22
IUPAC Name3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)c(C)c1
InChIInChI=1S/C30H33N9O2S2/c1-20-12-13-23(21(2)16-20)18-39-19-24(33-38-39)14-15-25(40)31-29-36-34-27(42-29)10-6-7-11-28-35-37-30(43-28)32-26(41)17-22-8-4-3-5-9-22/h3-5,8-9,12-13,16,19H,6-7,10-11,14-15,17-18H2,1-2H3,(H,31,36,40)(H,32,37,41)
InChIKeyUEYZNLMORAVFHM-UHFFFAOYSA-N
XLogP4.96
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 155544008) is 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)c(C)c1.
What is the InChIKey of 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UEYZNLMORAVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2S2/c1-20-12-13-23(21(2)16-20)18-39-19-24(33-38-39)14-15-25(40)31-29-36-34-27(42-29)10-6-7-11-28-35-37-30(43-28)32-26(41)17-22-8-4-3-5-9-22/h3-5,8-9,12-13,16,19H,6-7,10-11,14-15,17-18H2,1-2H3,(H,31,36,40)(H,32,37,41).
What are the key properties of 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 615.79 g/mol, XLogP of 4.96, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 155544008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).