N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

C22H18ClN5OS2 — CID 16916971

IUPACN-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1
InChIInChI=1S/C22H18ClN5OS2/c1-14-21(31-22(26-14)16-6-4-10-24-11-16)18-8-9-20(28-27-18)30-13-19(29)25-12-15-5-2-3-7-17(15)23/h2-11H,12-13H2,1H3,(H,25,29)
InChIKeyCBXFPXHDHUINGS-UHFFFAOYSA-N
MW468.01 g/mol
LogP5.03
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 16916971) has the molecular formula C22H18ClN5OS2 and a molecular weight of 468.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID16916971
Molecular FormulaC22H18ClN5OS2
Molecular Weight468.01 g/mol
Exact Mass467.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1
InChIInChI=1S/C22H18ClN5OS2/c1-14-21(31-22(26-14)16-6-4-10-24-11-16)18-8-9-20(28-27-18)30-13-19(29)25-12-15-5-2-3-7-17(15)23/h2-11H,12-13H2,1H3,(H,25,29)
InChIKeyCBXFPXHDHUINGS-UHFFFAOYSA-N
XLogP5.03
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (CID 16916971) is N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)NCc2ccccc2Cl)nn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is CBXFPXHDHUINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS2/c1-14-21(31-22(26-14)16-6-4-10-24-11-16)18-8-9-20(28-27-18)30-13-19(29)25-12-15-5-2-3-7-17(15)23/h2-11H,12-13H2,1H3,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 468.01 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 16916971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).