1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide

C23H30N6O4 — CID 69368869

IUPAC1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NC2CCCCNC2=O)nn1
InChIInChI=1S/C23H30N6O4/c1-3-5-8-13-33-20-14-16(21(30)24-4-2)10-11-19(20)29-15-18(27-28-29)23(32)26-17-9-6-7-12-25-22(17)31/h3,10-11,14-15,17H,1,4-9,12-13H2,2H3,(H,24,30)(H,25,31)(H,26,32)
InChIKeyCRMOARNGLQYJTP-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.76
Rot. Bonds10

About 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide (PubChem CID 69368869) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide
PubChem CID69368869
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NC2CCCCNC2=O)nn1
InChIInChI=1S/C23H30N6O4/c1-3-5-8-13-33-20-14-16(21(30)24-4-2)10-11-19(20)29-15-18(27-28-29)23(32)26-17-9-6-7-12-25-22(17)31/h3,10-11,14-15,17H,1,4-9,12-13H2,2H3,(H,24,30)(H,25,31)(H,26,32)
InChIKeyCRMOARNGLQYJTP-UHFFFAOYSA-N
XLogP1.76
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
CID 87800049
N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369118
N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369215
1-(azetidin-3-yl)-N-(2-oxopiperidin-3-yl)triazole-4-carboxamide
CID 79317007
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
3-ethoxy-N-(2-oxoazepan-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 55814883
N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800448
3-amino-4-ethoxy-N-(2-oxopiperidin-3-yl)benzamide
CID 62094346
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68514420
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 87800570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide (CID 69368869) is 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide is C=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NC2CCCCNC2=O)nn1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide?
The InChIKey is CRMOARNGLQYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-3-5-8-13-33-20-14-16(21(30)24-4-2)10-11-19(20)29-15-18(27-28-29)23(32)26-17-9-6-7-12-25-22(17)31/h3,10-11,14-15,17H,1,4-9,12-13H2,2H3,(H,24,30)(H,25,31)(H,26,32).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 69368869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).