N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C18H17N7OS2 — CID 46435061

IUPACN-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(Nc2nnc(SC(C)c3nnnn3-c3ccccc3)s2)c1
InChIInChI=1S/C18H17N7OS2/c1-12(16-20-23-24-25(16)14-8-4-3-5-9-14)27-18-22-21-17(28-18)19-13-7-6-10-15(11-13)26-2/h3-12H,1-2H3,(H,19,21)
InChIKeyXKAPLAKQQSYQRW-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.12
Rot. Bonds7

About N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46435061) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46435061
Molecular FormulaC18H17N7OS2
Molecular Weight411.52 g/mol
Exact Mass411.09
IUPAC NameN-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(Nc2nnc(SC(C)c3nnnn3-c3ccccc3)s2)c1
InChIInChI=1S/C18H17N7OS2/c1-12(16-20-23-24-25(16)14-8-4-3-5-9-14)27-18-22-21-17(28-18)19-13-7-6-10-15(11-13)26-2/h3-12H,1-2H3,(H,19,21)
InChIKeyXKAPLAKQQSYQRW-UHFFFAOYSA-N
XLogP4.12
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-methoxyphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 17466081
N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 51954962
2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135830179
5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60513606
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084879
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 2675955
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 46435061) is N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1cccc(Nc2nnc(SC(C)c3nnnn3-c3ccccc3)s2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XKAPLAKQQSYQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-12(16-20-23-24-25(16)14-8-4-3-5-9-14)27-18-22-21-17(28-18)19-13-7-6-10-15(11-13)26-2/h3-12H,1-2H3,(H,19,21).
What are the key properties of N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 411.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).