N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H17ClN6OS2 — CID 1449685

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H17ClN6OS2/c1-12-7-13(2)9-16(8-12)27-20(24-25-26-27)30-11-18(28)23-19-22-17(10-29-19)14-3-5-15(21)6-4-14/h3-10H,11H2,1-2H3,(H,22,23,28)
InChIKeyOEDATEZOPZOFFJ-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.79
Rot. Bonds6

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1449685) has the molecular formula C20H17ClN6OS2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1449685
Molecular FormulaC20H17ClN6OS2
Molecular Weight456.98 g/mol
Exact Mass456.06
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H17ClN6OS2/c1-12-7-13(2)9-16(8-12)27-20(24-25-26-27)30-11-18(28)23-19-22-17(10-29-19)14-3-5-15(21)6-4-14/h3-10H,11H2,1-2H3,(H,22,23,28)
InChIKeyOEDATEZOPZOFFJ-UHFFFAOYSA-N
XLogP4.79
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1449685) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OEDATEZOPZOFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS2/c1-12-7-13(2)9-16(8-12)27-20(24-25-26-27)30-11-18(28)23-19-22-17(10-29-19)14-3-5-15(21)6-4-14/h3-10H,11H2,1-2H3,(H,22,23,28).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 456.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1449685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).