N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide

C21H27FN8O3 — CID 143243235

IUPACN-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide
SMILESC=CCCC(F)/C(=C\C)Nc1nnc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)nc2)o1
InChIInChI=1S/C21H27FN8O3/c1-3-5-6-15(22)16(4-2)26-21-28-27-19(33-21)18(31)25-14-7-8-17(24-13-14)29-9-11-30(12-10-29)20(23)32/h3-4,7-8,13,15H,1,5-6,9-12H2,2H3,(H2,23,32)(H,25,31)(H,26,28)/b16-4+
InChIKeyYCMXHYPXAZIYCE-AYSLTRBKSA-N
MW458.50 g/mol
LogP2.54
Rot. Bonds9

About N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide

N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 143243235) has the molecular formula C21H27FN8O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide
PubChem CID143243235
Molecular FormulaC21H27FN8O3
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC NameN-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide
SMILESC=CCCC(F)/C(=C\C)Nc1nnc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)nc2)o1
InChIInChI=1S/C21H27FN8O3/c1-3-5-6-15(22)16(4-2)26-21-28-27-19(33-21)18(31)25-14-7-8-17(24-13-14)29-9-11-30(12-10-29)20(23)32/h3-4,7-8,13,15H,1,5-6,9-12H2,2H3,(H2,23,32)(H,25,31)(H,26,28)/b16-4+
InChIKeyYCMXHYPXAZIYCE-AYSLTRBKSA-N
XLogP2.54
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464141
4-[5-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 68684583
5-(2-fluoroanilino)-N-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464215
1-[5-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 68779663
5-(1,3-benzodioxol-5-ylamino)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 68683834
5-(3-methoxyanilino)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxamide
CID 11538502
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
N-[6-[2-(3-hydroxyazetidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 144600726
methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 91264909
N-[6-[4-(4-methylpentanoyl)piperazin-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46084240
5-(3-methylanilino)-N-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxamide
CID 68684834
2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 143243216

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide (CID 143243235) is N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide is C=CCCC(F)/C(=C\C)Nc1nnc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)nc2)o1.
What is the InChIKey of N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YCMXHYPXAZIYCE-AYSLTRBKSA-N. The full InChI is InChI=1S/C21H27FN8O3/c1-3-5-6-15(22)16(4-2)26-21-28-27-19(33-21)18(31)25-14-7-8-17(24-13-14)29-9-11-30(12-10-29)20(23)32/h3-4,7-8,13,15H,1,5-6,9-12H2,2H3,(H2,23,32)(H,25,31)(H,26,28)/b16-4+.
What are the key properties of N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide?
N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-[[(2E)-4-fluoroocta-2,7-dien-3-yl]amino]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 143243235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).