1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one

C22H23N7OS — CID 19029490

IUPAC1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CNc2nnc(CC)s2)cc1
InChIInChI=1S/C22H23N7OS/c1-3-7-20(30)29-21(25-27-28-29)18-9-6-5-8-17(18)16-12-10-15(11-13-16)14-23-22-26-24-19(4-2)31-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,26)
InChIKeyBEEYSYZAEUAZBO-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.47
Rot. Bonds8

About 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one

1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one (PubChem CID 19029490) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one
PubChem CID19029490
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CNc2nnc(CC)s2)cc1
InChIInChI=1S/C22H23N7OS/c1-3-7-20(30)29-21(25-27-28-29)18-9-6-5-8-17(18)16-12-10-15(11-13-16)14-23-22-26-24-19(4-2)31-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,26)
InChIKeyBEEYSYZAEUAZBO-UHFFFAOYSA-N
XLogP4.47
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate
CID 19029692
2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 19029497
(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzamide
CID 113341451
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-N-methylbenzamide
CID 103933900
2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 139683889
1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
CID 139683997
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419754
N-benzyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 940795
1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
CID 139684042
2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107647925
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491232

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one (CID 19029490) is 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one is CCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CNc2nnc(CC)s2)cc1.
What is the InChIKey of 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one?
The InChIKey is BEEYSYZAEUAZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-3-7-20(30)29-21(25-27-28-29)18-9-6-5-8-17(18)16-12-10-15(11-13-16)14-23-22-26-24-19(4-2)31-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,26).
What are the key properties of 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one?
1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one has a molecular weight of 433.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 19029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).