N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide

C24H32Cl2N4O2 — CID 156704393

IUPACN-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccc(N2CCN(CCC3CCC(NC(=O)c4ncco4)CC3)C[C@H]2C)c(Cl)c1Cl
InChIInChI=1S/C24H32Cl2N4O2/c1-16-3-8-20(22(26)21(16)25)30-13-12-29(15-17(30)2)11-9-18-4-6-19(7-5-18)28-23(31)24-27-10-14-32-24/h3,8,10,14,17-19H,4-7,9,11-13,15H2,1-2H3,(H,28,31)/t17-,18?,19?/m1/s1
InChIKeySQXXPQUHXHXKJV-LMDPOFIKSA-N
MW479.45 g/mol
LogP5.18
Rot. Bonds6

About N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide

N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide (PubChem CID 156704393) has the molecular formula C24H32Cl2N4O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
PubChem CID156704393
Molecular FormulaC24H32Cl2N4O2
Molecular Weight479.45 g/mol
Exact Mass478.19
IUPAC NameN-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccc(N2CCN(CCC3CCC(NC(=O)c4ncco4)CC3)C[C@H]2C)c(Cl)c1Cl
InChIInChI=1S/C24H32Cl2N4O2/c1-16-3-8-20(22(26)21(16)25)30-13-12-29(15-17(30)2)11-9-18-4-6-19(7-5-18)28-23(31)24-27-10-14-32-24/h3,8,10,14,17-19H,4-7,9,11-13,15H2,1-2H3,(H,28,31)/t17-,18?,19?/m1/s1
InChIKeySQXXPQUHXHXKJV-LMDPOFIKSA-N
XLogP5.18
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide (CID 156704393) is N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide is Cc1ccc(N2CCN(CCC3CCC(NC(=O)c4ncco4)CC3)C[C@H]2C)c(Cl)c1Cl.
What is the InChIKey of N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide?
The InChIKey is SQXXPQUHXHXKJV-LMDPOFIKSA-N. The full InChI is InChI=1S/C24H32Cl2N4O2/c1-16-3-8-20(22(26)21(16)25)30-13-12-29(15-17(30)2)11-9-18-4-6-19(7-5-18)28-23(31)24-27-10-14-32-24/h3,8,10,14,17-19H,4-7,9,11-13,15H2,1-2H3,(H,28,31)/t17-,18?,19?/m1/s1.
What are the key properties of N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide?
N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3R)-4-(2,3-dichloro-4-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156704393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).