3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide

C29H25N5O3 — CID 58349057

IUPAC3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
SMILESCn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C5(C#N)CC5)c4)c3)cc21
InChIInChI=1S/C29H25N5O3/c1-34-25-16-23(10-11-24(25)32-28(34)33-26(35)18-8-9-18)37-22-7-3-6-21(15-22)31-27(36)19-4-2-5-20(14-19)29(17-30)12-13-29/h2-7,10-11,14-16,18H,8-9,12-13H2,1H3,(H,31,36)(H,32,33,35)
InChIKeyOLIOTKJUUXHIHL-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.52
Rot. Bonds7

About 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide

3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide (PubChem CID 58349057) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
PubChem CID58349057
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
SMILESCn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C5(C#N)CC5)c4)c3)cc21
InChIInChI=1S/C29H25N5O3/c1-34-25-16-23(10-11-24(25)32-28(34)33-26(35)18-8-9-18)37-22-7-3-6-21(15-22)31-27(36)19-4-2-5-20(14-19)29(17-30)12-13-29/h2-7,10-11,14-16,18H,8-9,12-13H2,1H3,(H,31,36)(H,32,33,35)
InChIKeyOLIOTKJUUXHIHL-UHFFFAOYSA-N
XLogP5.52
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 118486129
N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
CID 86655365
3-(cyclopropanecarbonylamino)-N-(4-phenoxyphenyl)benzamide
CID 34757379
N-[4-(cyclopropanecarbonylamino)phenyl]-3-phenoxybenzamide
CID 25276057
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
[3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927861
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[6-(cyclopropanecarbonylamino)-3-pyridinyl]-3-methoxybenzamide
CID 1452890

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?
The IUPAC name of 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide (CID 58349057) is 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide is Cn1c(NC(=O)C2CC2)nc2ccc(Oc3cccc(NC(=O)c4cccc(C5(C#N)CC5)c4)c3)cc21.
What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?
The InChIKey is OLIOTKJUUXHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-34-25-16-23(10-11-24(25)32-28(34)33-26(35)18-8-9-18)37-22-7-3-6-21(15-22)31-27(36)19-4-2-5-20(14-19)29(17-30)12-13-29/h2-7,10-11,14-16,18H,8-9,12-13H2,1H3,(H,31,36)(H,32,33,35).
What are the key properties of 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?
3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide is sourced from PubChem (CID 58349057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).