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

C17H14ClN5OS3 — CID 24519306

IUPACN-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SC(C)c2nnc(-c3cccs3)o2)s1
InChIInChI=1S/C17H14ClN5OS3/c1-9-11(18)5-3-6-12(9)19-16-22-23-17(27-16)26-10(2)14-20-21-15(24-14)13-7-4-8-25-13/h3-8,10H,1-2H3,(H,19,22)
InChIKeySBFRDGKCDCXSQN-UHFFFAOYSA-N
MW435.99 g/mol
LogP6.21
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24519306) has the molecular formula C17H14ClN5OS3 and a molecular weight of 435.99 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID24519306
Molecular FormulaC17H14ClN5OS3
Molecular Weight435.99 g/mol
Exact Mass435.00
IUPAC NameN-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SC(C)c2nnc(-c3cccs3)o2)s1
InChIInChI=1S/C17H14ClN5OS3/c1-9-11(18)5-3-6-12(9)19-16-22-23-17(27-16)26-10(2)14-20-21-15(24-14)13-7-4-8-25-13/h3-8,10H,1-2H3,(H,19,22)
InChIKeySBFRDGKCDCXSQN-UHFFFAOYSA-N
XLogP6.21
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.99
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 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) is N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1c(Cl)cccc1Nc1nnc(SC(C)c2nnc(-c3cccs3)o2)s1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SBFRDGKCDCXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS3/c1-9-11(18)5-3-6-12(9)19-16-22-23-17(27-16)26-10(2)14-20-21-15(24-14)13-7-4-8-25-13/h3-8,10H,1-2H3,(H,19,22).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 435.99 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24519306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).