N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide

C27H31N3O3 — CID 3533680

IUPACN-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(NC(=O)C2CCCCC2)cc(-c2nc3ccccc3o2)c1)C1CCCCC1
InChIInChI=1S/C27H31N3O3/c31-25(18-9-3-1-4-10-18)28-21-15-20(27-30-23-13-7-8-14-24(23)33-27)16-22(17-21)29-26(32)19-11-5-2-6-12-19/h7-8,13-19H,1-6,9-12H2,(H,28,31)(H,29,32)
InChIKeyMWMMPBBOKLXWTP-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.53
Rot. Bonds5

About N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide

N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide (PubChem CID 3533680) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide
PubChem CID3533680
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(NC(=O)C2CCCCC2)cc(-c2nc3ccccc3o2)c1)C1CCCCC1
InChIInChI=1S/C27H31N3O3/c31-25(18-9-3-1-4-10-18)28-21-15-20(27-30-23-13-7-8-14-24(23)33-27)16-22(17-21)29-26(32)19-11-5-2-6-12-19/h7-8,13-19H,1-6,9-12H2,(H,28,31)(H,29,32)
InChIKeyMWMMPBBOKLXWTP-UHFFFAOYSA-N
XLogP6.53
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]cyclohexanecarboxamide
CID 670552
N-[4-[5-(cyclohexanecarbonylamino)-1,3-benzoxazol-2-yl]phenyl]cyclohexanecarboxamide
CID 1092407
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)cyclohexanecarboxamide
CID 5063740
N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)cyclohexanecarboxamide
CID 5063739
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907622
N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]cyclobutanecarboxamide
CID 10155316
N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]cyclohexanecarboxamide
CID 839397
N-[3-(1H-benzimidazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 1278030
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55493015
ethyl 4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 24599468
N-(1,3-benzoxazol-2-ylmethyl)cyclohexanecarboxamide
CID 110711622

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide (CID 3533680) is N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide is O=C(Nc1cc(NC(=O)C2CCCCC2)cc(-c2nc3ccccc3o2)c1)C1CCCCC1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide?
The InChIKey is MWMMPBBOKLXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-25(18-9-3-1-4-10-18)28-21-15-20(27-30-23-13-7-8-14-24(23)33-27)16-22(17-21)29-26(32)19-11-5-2-6-12-19/h7-8,13-19H,1-6,9-12H2,(H,28,31)(H,29,32).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide?
N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide has a molecular weight of 445.56 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 3533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).