1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide

C20H25N3O4 — CID 70120632

IUPAC1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)NCCCCC(=O)c2nc3ccccc3o2)CCCCC1
InChIInChI=1S/C20H25N3O4/c21-18(25)20(11-5-1-6-12-20)19(26)22-13-7-4-9-15(24)17-23-14-8-2-3-10-16(14)27-17/h2-3,8,10H,1,4-7,9,11-13H2,(H2,21,25)(H,22,26)
InChIKeyCCFHDSVRYHVSES-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.73
Rot. Bonds8

About 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide

1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide (PubChem CID 70120632) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
PubChem CID70120632
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)NCCCCC(=O)c2nc3ccccc3o2)CCCCC1
InChIInChI=1S/C20H25N3O4/c21-18(25)20(11-5-1-6-12-20)19(26)22-13-7-4-9-15(24)17-23-14-8-2-3-10-16(14)27-17/h2-3,8,10H,1,4-7,9,11-13H2,(H2,21,25)(H,22,26)
InChIKeyCCFHDSVRYHVSES-UHFFFAOYSA-N
XLogP2.73
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
2-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-6-[[4-(3-chlorophenyl)benzoyl]amino]benzene-1,2,3,4,5-pentacarboxamide
CID 91178199
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
1-(1,3-benzoxazol-2-yl)cyclohexan-1-amine
CID 61290076
N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide
CID 91526231
[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
CID 67301294
N-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]-1-[4-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]thiophen-3-yl]piperidine-2-carboxamide
CID 70078912
[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate
CID 91348852
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
1-carbamothioyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 62379855
N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide
CID 70120560

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide (CID 70120632) is 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide is NC(=O)C1(C(=O)NCCCCC(=O)c2nc3ccccc3o2)CCCCC1.
What is the InChIKey of 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide?
The InChIKey is CCFHDSVRYHVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-18(25)20(11-5-1-6-12-20)19(26)22-13-7-4-9-15(24)17-23-14-8-2-3-10-16(14)27-17/h2-3,8,10H,1,4-7,9,11-13H2,(H2,21,25)(H,22,26).
What are the key properties of 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide?
1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide has a molecular weight of 371.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 70120632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).