5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride

C21H19BrClN5O2S — CID 24962301

IUPAC5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride
SMILESCOc1cc(OC)c(-c2ccnc(N)c2)c(-c2nnc(Nc3ccc(Br)cc3)s2)c1.Cl
InChIInChI=1S/C21H18BrN5O2S.ClH/c1-28-15-10-16(19(17(11-15)29-2)12-7-8-24-18(23)9-12)20-26-27-21(30-20)25-14-5-3-13(22)4-6-14;/h3-11H,1-2H3,(H2,23,24)(H,25,27);1H
InChIKeyPMPKTEVSPYKQCY-UHFFFAOYSA-N
MW520.84 g/mol
LogP5.79
Rot. Bonds6

About 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride

5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride (PubChem CID 24962301) has the molecular formula C21H19BrClN5O2S and a molecular weight of 520.84 g/mol. Its IUPAC name is 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride
PubChem CID24962301
Molecular FormulaC21H19BrClN5O2S
Molecular Weight520.84 g/mol
Exact Mass519.01
IUPAC Name5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride
SMILESCOc1cc(OC)c(-c2ccnc(N)c2)c(-c2nnc(Nc3ccc(Br)cc3)s2)c1.Cl
InChIInChI=1S/C21H18BrN5O2S.ClH/c1-28-15-10-16(19(17(11-15)29-2)12-7-8-24-18(23)9-12)20-26-27-21(30-20)25-14-5-3-13(22)4-6-14;/h3-11H,1-2H3,(H2,23,24)(H,25,27);1H
InChIKeyPMPKTEVSPYKQCY-UHFFFAOYSA-N
XLogP5.79
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate
CID 24957144
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 174992867
5-(2,4,6-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 83662420
2-(5-anilino-1,3,4-thiadiazol-2-yl)-4-methoxyphenol
CID 143729327
2-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]benzene-1,4-diol
CID 135585492
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-(4-bromophenyl)-5-(2,3,5-trimethoxyphenyl)-1,2-thiazole
CID 91564289
5-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 156770986
2-fluoro-4-(2,4,6-trimethoxyphenyl)aniline
CID 61025671
hydron;4-methoxypyridin-2-amine
CID 131852579
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
4-(5-methoxy-3-pyridinyl)pyridin-2-amine
CID 104877368

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride?
The IUPAC name of 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride (CID 24962301) is 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride is COc1cc(OC)c(-c2ccnc(N)c2)c(-c2nnc(Nc3ccc(Br)cc3)s2)c1.Cl.
What is the InChIKey of 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride?
The InChIKey is PMPKTEVSPYKQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2S.ClH/c1-28-15-10-16(19(17(11-15)29-2)12-7-8-24-18(23)9-12)20-26-27-21(30-20)25-14-5-3-13(22)4-6-14;/h3-11H,1-2H3,(H2,23,24)(H,25,27);1H.
What are the key properties of 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride?
5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride has a molecular weight of 520.84 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-4-pyridinyl)-3,5-dimethoxyphenyl]-N-(4-bromophenyl)-1,3,4-thiadiazol-2-amine;hydrochloride is sourced from PubChem (CID 24962301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).