trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide

C18H19BrN2O3 — CID 135306071

IUPACtrans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1coc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H19BrN2O3/c1-11-10-24-18(20-11)21-17(23)15-5-3-2-4-14(15)16(22)12-6-8-13(19)9-7-12/h6-10,14-15H,2-5H2,1H3,(H,20,21,23)/t14-,15-/m0/s1
InChIKeyAOFOACXTYYXLHD-GJZGRUSLSA-N
MW391.27 g/mol
LogP4.37
Rot. Bonds4

About trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide

trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 135306071) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide
PubChem CID135306071
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Nametrans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1coc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H19BrN2O3/c1-11-10-24-18(20-11)21-17(23)15-5-3-2-4-14(15)16(22)12-6-8-13(19)9-7-12/h6-10,14-15H,2-5H2,1H3,(H,20,21,23)/t14-,15-/m0/s1
InChIKeyAOFOACXTYYXLHD-GJZGRUSLSA-N
XLogP4.37
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide (CID 135306071) is trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide is Cc1coc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is AOFOACXTYYXLHD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-11-10-24-18(20-11)21-17(23)15-5-3-2-4-14(15)16(22)12-6-8-13(19)9-7-12/h6-10,14-15H,2-5H2,1H3,(H,20,21,23)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide?
trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 391.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-bromobenzoyl)-N-(4-methyl-1,3-oxazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135306071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).