5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C24H24N4OS — CID 97070388

IUPAC5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C24H24N4OS/c1-3-14-28(21-13-12-19-6-4-5-7-20(19)21)16-22-26-27-24(30-22)23(29)25-15-18-10-8-17(2)9-11-18/h1,4-11,21H,12-16H2,2H3,(H,25,29)/t21-/m1/s1
InChIKeyDOZHCZWKHSRVFJ-OAQYLSRUSA-N
MW416.55 g/mol
LogP3.90
Rot. Bonds7

About 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 97070388) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID97070388
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C24H24N4OS/c1-3-14-28(21-13-12-19-6-4-5-7-20(19)21)16-22-26-27-24(30-22)23(29)25-15-18-10-8-17(2)9-11-18/h1,4-11,21H,12-16H2,2H3,(H,25,29)/t21-/m1/s1
InChIKeyDOZHCZWKHSRVFJ-OAQYLSRUSA-N
XLogP3.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97189418
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37227091
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944626
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
5-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37224819
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-propylacetamide
CID 60514069
5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97063562
5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97083604

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 97070388) is 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is C#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@@H]1CCc2ccccc21.
What is the InChIKey of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DOZHCZWKHSRVFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-3-14-28(21-13-12-19-6-4-5-7-20(19)21)16-22-26-27-24(30-22)23(29)25-15-18-10-8-17(2)9-11-18/h1,4-11,21H,12-16H2,2H3,(H,25,29)/t21-/m1/s1.
What are the key properties of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 97070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).