2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide

C23H22ClN5O3S — CID 166812727

IUPAC2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
SMILESCSNC(=O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H22ClN5O3S/c1-33-28-22(30)11-29-23(31)15-5-3-2-4-14(15)17(27-29)10-21-25-18-8-16(24)20(9-19(18)26-21)32-12-13-6-7-13/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,25,26)(H,28,30)
InChIKeyCQMTTXMGUUWCEX-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide

2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide (PubChem CID 166812727) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
PubChem CID166812727
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC Name2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
SMILESCSNC(=O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H22ClN5O3S/c1-33-28-22(30)11-29-23(31)15-5-3-2-4-14(15)17(27-29)10-21-25-18-8-16(24)20(9-19(18)26-21)32-12-13-6-7-13/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,25,26)(H,28,30)
InChIKeyCQMTTXMGUUWCEX-UHFFFAOYSA-N
XLogP3.70
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812720
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid
CID 151896512
methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
CID 149368289
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
CID 151689281
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
2-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyclopropylethyl)acetamide
CID 166812733
2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide
CID 151182920
6-(2,2-difluoroethoxy)-2-[[3-[2-(4-ethylsulfonylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 147813481
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
CID 158016164
ethyl 2-[4-[[7-chloro-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 151841369
6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 151170011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide (CID 166812727) is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide.
What is the SMILES notation for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The canonical SMILES for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide is CSNC(=O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The InChIKey is CQMTTXMGUUWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-33-28-22(30)11-29-23(31)15-5-3-2-4-14(15)17(27-29)10-21-25-18-8-16(24)20(9-19(18)26-21)32-12-13-6-7-13/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,25,26)(H,28,30).
What are the key properties of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide has a molecular weight of 483.98 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide is sourced from PubChem (CID 166812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).