N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide

C21H21N5O2S — CID 5183848

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCSCCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2S/c1-26-21(28)14-8-4-3-7-13(14)18(25-26)20(27)24-17(11-12-29-2)19-22-15-9-5-6-10-16(15)23-19/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyJVCIKVPARMBNHY-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.03
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 5183848) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID5183848
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCSCCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2S/c1-26-21(28)14-8-4-3-7-13(14)18(25-26)20(27)24-17(11-12-29-2)19-22-15-9-5-6-10-16(15)23-19/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyJVCIKVPARMBNHY-UHFFFAOYSA-N
XLogP3.03
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 3901778
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 124618083
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4881668
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999
3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 91641087
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41248748
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 5183848) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide is CSCCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is JVCIKVPARMBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-26-21(28)14-8-4-3-7-13(14)18(25-26)20(27)24-17(11-12-29-2)19-22-15-9-5-6-10-16(15)23-19/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 5183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).