N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide

C32H34N4O3 — CID 126717161

IUPACN-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(NC(=O)c4ncco4)c3)cc2)cc1
InChIInChI=1S/C32H34N4O3/c1-35(2)28-17-15-25(16-18-28)24-13-11-23(12-14-24)22-36(32(38)26-7-4-3-5-8-26)29-10-6-9-27(21-29)34-30(37)31-33-19-20-39-31/h6,9-21,26H,3-5,7-8,22H2,1-2H3,(H,34,37)
InChIKeyJGPQBVBFADJFSE-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.77
Rot. Bonds8

About N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide

N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 126717161) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide
PubChem CID126717161
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC NameN-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(NC(=O)c4ncco4)c3)cc2)cc1
InChIInChI=1S/C32H34N4O3/c1-35(2)28-17-15-25(16-18-28)24-13-11-23(12-14-24)22-36(32(38)26-7-4-3-5-8-26)29-10-6-9-27(21-29)34-30(37)31-33-19-20-39-31/h6,9-21,26H,3-5,7-8,22H2,1-2H3,(H,34,37)
InChIKeyJGPQBVBFADJFSE-UHFFFAOYSA-N
XLogP6.77
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide (CID 126717161) is N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(NC(=O)c4ncco4)c3)cc2)cc1.
What is the InChIKey of N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is JGPQBVBFADJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-35(2)28-17-15-25(16-18-28)24-13-11-23(12-14-24)22-36(32(38)26-7-4-3-5-8-26)29-10-6-9-27(21-29)34-30(37)31-33-19-20-39-31/h6,9-21,26H,3-5,7-8,22H2,1-2H3,(H,34,37).
What are the key properties of N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide?
N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 126717161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).