N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide

C28H30N6O3 — CID 68686453

IUPACN-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide
SMILESN#CCCN(C(=O)c1cccc(-c2n[nH]c(C3CCCCN3C(=O)COc3ccccc3)n2)c1)C1CC1
InChIInChI=1S/C28H30N6O3/c29-15-7-17-33(22-13-14-22)28(36)21-9-6-8-20(18-21)26-30-27(32-31-26)24-12-4-5-16-34(24)25(35)19-37-23-10-2-1-3-11-23/h1-3,6,8-11,18,22,24H,4-5,7,12-14,16-17,19H2,(H,30,31,32)
InChIKeyUWXMTMPXICETID-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.12
Rot. Bonds9

About N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide

N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 68686453) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID68686453
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide
SMILESN#CCCN(C(=O)c1cccc(-c2n[nH]c(C3CCCCN3C(=O)COc3ccccc3)n2)c1)C1CC1
InChIInChI=1S/C28H30N6O3/c29-15-7-17-33(22-13-14-22)28(36)21-9-6-8-20(18-21)26-30-27(32-31-26)24-12-4-5-16-34(24)25(35)19-37-23-10-2-1-3-11-23/h1-3,6,8-11,18,22,24H,4-5,7,12-14,16-17,19H2,(H,30,31,32)
InChIKeyUWXMTMPXICETID-UHFFFAOYSA-N
XLogP4.12
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone
CID 68686161
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
N-[[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methyl]acetamide
CID 118738128
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
CID 69029166
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763
N,N-diethyl-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68688139
N-[4-fluoro-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687472
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 69029082

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide (CID 68686453) is N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide is N#CCCN(C(=O)c1cccc(-c2n[nH]c(C3CCCCN3C(=O)COc3ccccc3)n2)c1)C1CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is UWXMTMPXICETID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-15-7-17-33(22-13-14-22)28(36)21-9-6-8-20(18-21)26-30-27(32-31-26)24-12-4-5-16-34(24)25(35)19-37-23-10-2-1-3-11-23/h1-3,6,8-11,18,22,24H,4-5,7,12-14,16-17,19H2,(H,30,31,32).
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide?
N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 68686453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).