N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

C21H25N5O4 — CID 47090500

IUPACN-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCC(C)c1noc(CCCNC(=O)NCc2cccc(NC(=O)c3ccco3)c2)n1
InChIInChI=1S/C21H25N5O4/c1-14(2)19-25-18(30-26-19)9-4-10-22-21(28)23-13-15-6-3-7-16(12-15)24-20(27)17-8-5-11-29-17/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,24,27)(H2,22,23,28)
InChIKeyWJAVAVWWMCRQHG-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.47
Rot. Bonds9

About N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 47090500) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID47090500
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCC(C)c1noc(CCCNC(=O)NCc2cccc(NC(=O)c3ccco3)c2)n1
InChIInChI=1S/C21H25N5O4/c1-14(2)19-25-18(30-26-19)9-4-10-22-21(28)23-13-15-6-3-7-16(12-15)24-20(27)17-8-5-11-29-17/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,24,27)(H2,22,23,28)
InChIKeyWJAVAVWWMCRQHG-UHFFFAOYSA-N
XLogP3.47
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 56519182
N-[3-[(naphthalen-2-ylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 78871658
N-[3-[(3-methylbut-2-enylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 100700674
N-[3-[[2-(1H-benzimidazol-2-yl)ethylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 35669369
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111584733
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 86876850
N-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111128629
N-[3-[[(3-ethoxyphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 87010587
N-[3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 39228978
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111674553
N-[3-[[(3-pyridin-4-yloxyphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 86940328

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (CID 47090500) is N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is CC(C)c1noc(CCCNC(=O)NCc2cccc(NC(=O)c3ccco3)c2)n1.
What is the InChIKey of N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is WJAVAVWWMCRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14(2)19-25-18(30-26-19)9-4-10-22-21(28)23-13-15-6-3-7-16(12-15)24-20(27)17-8-5-11-29-17/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,24,27)(H2,22,23,28).
What are the key properties of N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 47090500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).