N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

C23H28ClN5O3 — CID 24890277

IUPACN-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC[C@@H](N)C3CCCCC3)c(-c3c(Cl)cnn3C)c2)no1
InChIInChI=1S/C23H28ClN5O3/c1-14-10-20(28-32-14)23(30)27-16-8-9-21(17(11-16)22-18(24)12-26-29(22)2)31-13-19(25)15-6-4-3-5-7-15/h8-12,15,19H,3-7,13,25H2,1-2H3,(H,27,30)/t19-/m1/s1
InChIKeyGFQLNHJVERENQL-LJQANCHMSA-N
MW457.96 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 24890277) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID24890277
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC NameN-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC[C@@H](N)C3CCCCC3)c(-c3c(Cl)cnn3C)c2)no1
InChIInChI=1S/C23H28ClN5O3/c1-14-10-20(28-32-14)23(30)27-16-8-9-21(17(11-16)22-18(24)12-26-29(22)2)31-13-19(25)15-6-4-3-5-7-15/h8-12,15,19H,3-7,13,25H2,1-2H3,(H,27,30)/t19-/m1/s1
InChIKeyGFQLNHJVERENQL-LJQANCHMSA-N
XLogP4.58
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 24890277) is N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(OC[C@@H](N)C3CCCCC3)c(-c3c(Cl)cnn3C)c2)no1.
What is the InChIKey of N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is GFQLNHJVERENQL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-14-10-20(28-32-14)23(30)27-16-8-9-21(17(11-16)22-18(24)12-26-29(22)2)31-13-19(25)15-6-4-3-5-7-15/h8-12,15,19H,3-7,13,25H2,1-2H3,(H,27,30)/t19-/m1/s1.
What are the key properties of N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24890277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).