N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C20H31N5O4S2 — CID 59384457

IUPACN-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(C)=O
InChIInChI=1S/C20H31N5O4S2/c1-6-21-12-13-31(28,29)22-14-20(16-10-8-7-9-11-16)25(15(2)26)24-18(30-20)23-17(27)19(3,4)5/h7-11,21-22H,6,12-14H2,1-5H3,(H,23,24,27)
InChIKeyURZCHOWWNKPCNH-UHFFFAOYSA-N
MW469.63 g/mol
LogP1.40
Rot. Bonds8

About N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 59384457) has the molecular formula C20H31N5O4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID59384457
Molecular FormulaC20H31N5O4S2
Molecular Weight469.63 g/mol
Exact Mass469.18
IUPAC NameN-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(C)=O
InChIInChI=1S/C20H31N5O4S2/c1-6-21-12-13-31(28,29)22-14-20(16-10-8-7-9-11-16)25(15(2)26)24-18(30-20)23-17(27)19(3,4)5/h7-11,21-22H,6,12-14H2,1-5H3,(H,23,24,27)
InChIKeyURZCHOWWNKPCNH-UHFFFAOYSA-N
XLogP1.40
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 59384457) is N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(C)=O.
What is the InChIKey of N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is URZCHOWWNKPCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4S2/c1-6-21-12-13-31(28,29)22-14-20(16-10-8-7-9-11-16)25(15(2)26)24-18(30-20)23-17(27)19(3,4)5/h7-11,21-22H,6,12-14H2,1-5H3,(H,23,24,27).
What are the key properties of N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 469.63 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 59384457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).