3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen

C24H25N5OS — CID 143670832

IUPAC3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C(=O)Nc2nncs2)c2ccccc2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C24H21N5OS.2H2/c25-14-19-13-18(11-12-20(19)26)21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)23(30)28-24-29-27-15-31-24;;/h1-15,21-22,25H,26H2,(H,28,29,30);2*1H/b25-14+;;
InChIKeyITSCPTXEVWGNJH-OGTSOACOSA-N
MW431.57 g/mol
LogP5.16
Rot. Bonds7

About 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen

3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen (PubChem CID 143670832) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen
PubChem CID143670832
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C(=O)Nc2nncs2)c2ccccc2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C24H21N5OS.2H2/c25-14-19-13-18(11-12-20(19)26)21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)23(30)28-24-29-27-15-31-24;;/h1-15,21-22,25H,26H2,(H,28,29,30);2*1H/b25-14+;;
InChIKeyITSCPTXEVWGNJH-OGTSOACOSA-N
XLogP5.16
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen?
The IUPAC name of 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen (CID 143670832) is 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen.
What is the SMILES notation for 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen?
The canonical SMILES for 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen is [H]/N=C/c1cc(C(c2ccccc2)C(C(=O)Nc2nncs2)c2ccccc2)ccc1N.[H][H].[H][H].
What is the InChIKey of 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen?
The InChIKey is ITSCPTXEVWGNJH-OGTSOACOSA-N. The full InChI is InChI=1S/C24H21N5OS.2H2/c25-14-19-13-18(11-12-20(19)26)21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)23(30)28-24-29-27-15-31-24;;/h1-15,21-22,25H,26H2,(H,28,29,30);2*1H/b25-14+;;.
What are the key properties of 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen?
3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen has a molecular weight of 431.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methanimidoylphenyl)-2,3-diphenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen is sourced from PubChem (CID 143670832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).