2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C30H38N8O2S2 — CID 123353069

IUPAC2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCNCc1ccccc1CCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(Cc3ccccc3)N(C)C)s2)s1
InChIInChI=1S/C30H38N8O2S2/c1-31-20-23-14-8-7-13-22(23)17-18-25(39)32-29-36-34-26(41-29)15-9-10-16-27-35-37-30(42-27)33-28(40)24(38(2)3)19-21-11-5-4-6-12-21/h4-8,11-14,24,31H,9-10,15-20H2,1-3H3,(H,32,36,39)(H,33,37,40)
InChIKeyFEQWUZZUEJUIIY-UHFFFAOYSA-N
MW606.82 g/mol
LogP4.36
Rot. Bonds16

About 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 123353069) has the molecular formula C30H38N8O2S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID123353069
Molecular FormulaC30H38N8O2S2
Molecular Weight606.82 g/mol
Exact Mass606.26
IUPAC Name2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCNCc1ccccc1CCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(Cc3ccccc3)N(C)C)s2)s1
InChIInChI=1S/C30H38N8O2S2/c1-31-20-23-14-8-7-13-22(23)17-18-25(39)32-29-36-34-26(41-29)15-9-10-16-27-35-37-30(42-27)33-28(40)24(38(2)3)19-21-11-5-4-6-12-21/h4-8,11-14,24,31H,9-10,15-20H2,1-3H3,(H,32,36,39)(H,33,37,40)
InChIKeyFEQWUZZUEJUIIY-UHFFFAOYSA-N
XLogP4.36
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.82
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
CID 134302502
N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
5-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 134697284
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 123353069) is 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is CNCc1ccccc1CCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(Cc3ccccc3)N(C)C)s2)s1.
What is the InChIKey of 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is FEQWUZZUEJUIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2S2/c1-31-20-23-14-8-7-13-22(23)17-18-25(39)32-29-36-34-26(41-29)15-9-10-16-27-35-37-30(42-27)33-28(40)24(38(2)3)19-21-11-5-4-6-12-21/h4-8,11-14,24,31H,9-10,15-20H2,1-3H3,(H,32,36,39)(H,33,37,40).
What are the key properties of 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 606.82 g/mol, XLogP of 4.36, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[5-[4-[5-[3-[2-(methylaminomethyl)phenyl]propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 123353069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).