3-[1-[(4-methylphenyl)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

C29H31N9O2S2 — CID 155525246

IUPAC3-[1-[(4-methylphenyl)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)cc1
InChIInChI=1S/C29H31N9O2S2/c1-20-11-13-22(14-12-20)18-38-19-23(32-37-38)15-16-24(39)30-28-35-33-26(41-28)9-5-6-10-27-34-36-29(42-27)31-25(40)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,19H,5-6,9-10,15-18H2,1H3,(H,30,35,39)(H,31,36,40)
InChIKeyLQKLRUCSDCNRDH-UHFFFAOYSA-N
MW601.76 g/mol
LogP4.66
Rot. Bonds14

About 3-[1-[(4-methylphenyl)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-[(4-methylphenyl)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 155525246) has the molecular formula C29H31N9O2S2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 3-[1-[(4-methylphenyl)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-[(4-methylphenyl)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 CID155525246
Molecular FormulaC29H31N9O2S2
Molecular Weight601.76 g/mol
Exact Mass601.20
IUPAC Name3-[1-[(4-methylphenyl)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)cc1
InChIInChI=1S/C29H31N9O2S2/c1-20-11-13-22(14-12-20)18-38-19-23(32-37-38)15-16-24(39)30-28-35-33-26(41-28)9-5-6-10-27-34-36-29(42-27)31-25(40)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,19H,5-6,9-10,15-18H2,1H3,(H,30,35,39)(H,31,36,40)
InChIKeyLQKLRUCSDCNRDH-UHFFFAOYSA-N
XLogP4.66
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 54.66
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-[(4-methylphenyl)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-[(4-methylphenyl)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 155525246) is 3-[1-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)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)cc1.
What is the InChIKey of 3-[1-[(4-methylphenyl)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 LQKLRUCSDCNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2S2/c1-20-11-13-22(14-12-20)18-38-19-23(32-37-38)15-16-24(39)30-28-35-33-26(41-28)9-5-6-10-27-34-36-29(42-27)31-25(40)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,19H,5-6,9-10,15-18H2,1H3,(H,30,35,39)(H,31,36,40).
What are the key properties of 3-[1-[(4-methylphenyl)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-[(4-methylphenyl)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 601.76 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methylphenyl)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 155525246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).