N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine

C21H20N4O2S2 — CID 108771372

IUPACN-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2csc(-c3ccc(CNc4nnc(C)s4)cc3)n2)cc1OC
InChIInChI=1S/C21H20N4O2S2/c1-13-24-25-21(29-13)22-11-14-4-6-15(7-5-14)20-23-17(12-28-20)16-8-9-18(26-2)19(10-16)27-3/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyAPBRNMWHWGPKKK-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.27
Rot. Bonds7

About N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine

N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 108771372) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID108771372
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2csc(-c3ccc(CNc4nnc(C)s4)cc3)n2)cc1OC
InChIInChI=1S/C21H20N4O2S2/c1-13-24-25-21(29-13)22-11-14-4-6-15(7-5-14)20-23-17(12-28-20)16-8-9-18(26-2)19(10-16)27-3/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyAPBRNMWHWGPKKK-UHFFFAOYSA-N
XLogP5.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N~2~-[2-(3,4-dimethoxyphenyl)ethyl]-4'-methyl-4,5'-bi-1,3-thiazole-2,2'-diamine
CID 1108286
4-allyl-5-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4H-1,2,4-triazole-3-thiol
CID 1478843
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
5-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2460529
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23962702
4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-yl)phenol
CID 1299402
2-[5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 17589777
2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole hydrobromide
CID 2855194
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603529
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508799
2-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508890

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 108771372) is N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine is COc1ccc(-c2csc(-c3ccc(CNc4nnc(C)s4)cc3)n2)cc1OC.
What is the InChIKey of N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is APBRNMWHWGPKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13-24-25-21(29-13)22-11-14-4-6-15(7-5-14)20-23-17(12-28-20)16-8-9-18(26-2)19(10-16)27-3/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 424.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 108771372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).