N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide

C21H19ClN6O2S — CID 55530747

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-12-16(9-23)21(25-13(2)24-12)31-11-19(29)28(14-7-8-14)10-18-26-27-20(30-18)15-5-3-4-6-17(15)22/h3-6,14H,7-8,10-11H2,1-2H3
InChIKeyWKPILAJZXDRLEW-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.95
Rot. Bonds7

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide (PubChem CID 55530747) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide
PubChem CID55530747
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-12-16(9-23)21(25-13(2)24-12)31-11-19(29)28(14-7-8-14)10-18-26-27-20(30-18)15-5-3-4-6-17(15)22/h3-6,14H,7-8,10-11H2,1-2H3
InChIKeyWKPILAJZXDRLEW-UHFFFAOYSA-N
XLogP3.95
TPSA108.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(4-methylphenyl)sulfanylacetamide
CID 39731359
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55472994
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132325
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572669
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 60601234
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-(2-methylmorpholin-4-yl)acetamide
CID 42929033
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 16563402
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-phenylsulfanylacetamide
CID 51147007
3,4,5,6-tetrachloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-2-carboxamide
CID 16557654
4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
CID 16557591
4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
CID 16557568

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide (CID 55530747) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide is Cc1nc(C)c(C#N)c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide?
The InChIKey is WKPILAJZXDRLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-12-16(9-23)21(25-13(2)24-12)31-11-19(29)28(14-7-8-14)10-18-26-27-20(30-18)15-5-3-4-6-17(15)22/h3-6,14H,7-8,10-11H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide has a molecular weight of 454.94 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 55530747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).