N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C21H21N5OS2 — CID 46824325

IUPACN-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(Nc4cccc(C)c4C)s3)o2)cc1
InChIInChI=1S/C21H21N5OS2/c1-12-8-10-16(11-9-12)19-24-23-18(27-19)15(4)28-21-26-25-20(29-21)22-17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,22,25)
InChIKeyMACIYEBFEYJXEP-UHFFFAOYSA-N
MW423.57 g/mol
LogP6.11
Rot. Bonds6

About N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46824325) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46824325
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC NameN-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(Nc4cccc(C)c4C)s3)o2)cc1
InChIInChI=1S/C21H21N5OS2/c1-12-8-10-16(11-9-12)19-24-23-18(27-19)15(4)28-21-26-25-20(29-21)22-17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,22,25)
InChIKeyMACIYEBFEYJXEP-UHFFFAOYSA-N
XLogP6.11
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24519306
5-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 8603179
N-(furan-2-ylmethyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 51289574
N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 27914421
N-benzyl-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 8939690
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8857545
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8856865
(2S)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 8857369
5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
CID 112779434
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425
5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9199584

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 46824325) is N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2nnc(C(C)Sc3nnc(Nc4cccc(C)c4C)s3)o2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MACIYEBFEYJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-12-8-10-16(11-9-12)19-24-23-18(27-19)15(4)28-21-26-25-20(29-21)22-17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 423.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46824325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).