3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide

C28H25N5O3 — CID 57387077

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)c2)c1
InChIInChI=1S/C28H25N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)26(35)30-20-7-4-8-21(14-20)36-22-11-12-23-24(15-22)32-27(31-23)33-25(34)17-9-10-17/h3-8,11-15,17H,9-10H2,1-2H3,(H,30,35)(H2,31,32,33,34)
InChIKeyTWFYMPBFMLIZEK-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.76
Rot. Bonds7

About 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide (PubChem CID 57387077) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
PubChem CID57387077
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)c2)c1
InChIInChI=1S/C28H25N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)26(35)30-20-7-4-8-21(14-20)36-22-11-12-23-24(15-22)32-27(31-23)33-25(34)17-9-10-17/h3-8,11-15,17H,9-10H2,1-2H3,(H,30,35)(H2,31,32,33,34)
InChIKeyTWFYMPBFMLIZEK-UHFFFAOYSA-N
XLogP5.76
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide with MolForge

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 143770345
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 87164314
3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
CID 58349057
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
3-(cyclopropanecarbonylamino)-N-(4-phenoxyphenyl)benzamide
CID 34757379
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide (CID 57387077) is 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)c2)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide?
The InChIKey is TWFYMPBFMLIZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-28(2,16-29)19-6-3-5-18(13-19)26(35)30-20-7-4-8-21(14-20)36-22-11-12-23-24(15-22)32-27(31-23)33-25(34)17-9-10-17/h3-8,11-15,17H,9-10H2,1-2H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide has a molecular weight of 479.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 57387077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).