N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine

C19H19N7O2S2 — CID 2537704

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N7O2S2/c1-27-15-9-8-13(12-16(15)28-2)10-11-20-17-21-23-19(29-17)30-18-22-24-25-26(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyXYIXYHAKSFPGJW-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.34
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 2537704) has the molecular formula C19H19N7O2S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID2537704
Molecular FormulaC19H19N7O2S2
Molecular Weight441.54 g/mol
Exact Mass441.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N7O2S2/c1-27-15-9-8-13(12-16(15)28-2)10-11-20-17-21-23-19(29-17)30-18-22-24-25-26(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyXYIXYHAKSFPGJW-UHFFFAOYSA-N
XLogP3.34
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine (CID 2537704) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine is COc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XYIXYHAKSFPGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S2/c1-27-15-9-8-13(12-16(15)28-2)10-11-20-17-21-23-19(29-17)30-18-22-24-25-26(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 441.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).