N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

C21H20N6O3S2 — CID 30821832

IUPACN-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCOc1cccc(-c2nc(CSc3nnnn3-c3cccc(NC(C)=O)c3)cs2)c1OC
InChIInChI=1S/C21H20N6O3S2/c1-13(28)22-14-6-4-7-16(10-14)27-21(24-25-26-27)32-12-15-11-31-20(23-15)17-8-5-9-18(29-2)19(17)30-3/h4-11H,12H2,1-3H3,(H,22,28)
InChIKeyZDWFOPMMXLKZTQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.05
Rot. Bonds8

About N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (PubChem CID 30821832) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
PubChem CID30821832
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC NameN-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCOc1cccc(-c2nc(CSc3nnnn3-c3cccc(NC(C)=O)c3)cs2)c1OC
InChIInChI=1S/C21H20N6O3S2/c1-13(28)22-14-6-4-7-16(10-14)27-21(24-25-26-27)32-12-15-11-31-20(23-15)17-8-5-9-18(29-2)19(17)30-3/h4-11H,12H2,1-3H3,(H,22,28)
InChIKeyZDWFOPMMXLKZTQ-UHFFFAOYSA-N
XLogP4.05
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572672
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
N-[3-[5-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 78849339
2-(2-methoxyphenyl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51140145
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 4793112
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
4-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 16554841
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (CID 30821832) is N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is COc1cccc(-c2nc(CSc3nnnn3-c3cccc(NC(C)=O)c3)cs2)c1OC.
What is the InChIKey of N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The InChIKey is ZDWFOPMMXLKZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-13(28)22-14-6-4-7-16(10-14)27-21(24-25-26-27)32-12-15-11-31-20(23-15)17-8-5-9-18(29-2)19(17)30-3/h4-11H,12H2,1-3H3,(H,22,28).
What are the key properties of N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 30821832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).