N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride

C24H32ClN3O3S — CID 161330613

IUPACN-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCN(C)CCOc1noc(C(=O)NC2C3CC4CC(C3)CC2C4)c1Sc1ccccc1.Cl
InChIInChI=1S/C24H31N3O3S.ClH/c1-27(2)8-9-29-24-22(31-19-6-4-3-5-7-19)21(30-26-24)23(28)25-20-17-11-15-10-16(13-17)14-18(20)12-15;/h3-7,15-18,20H,8-14H2,1-2H3,(H,25,28);1H
InChIKeyZXZRTNTUYYCPAY-UHFFFAOYSA-N
MW478.06 g/mol
LogP4.74
Rot. Bonds8

About N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride

N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride (PubChem CID 161330613) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride
PubChem CID161330613
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC NameN-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCN(C)CCOc1noc(C(=O)NC2C3CC4CC(C3)CC2C4)c1Sc1ccccc1.Cl
InChIInChI=1S/C24H31N3O3S.ClH/c1-27(2)8-9-29-24-22(31-19-6-4-3-5-7-19)21(30-26-24)23(28)25-20-17-11-15-10-16(13-17)14-18(20)12-15;/h3-7,15-18,20H,8-14H2,1-2H3,(H,25,28);1H
InChIKeyZXZRTNTUYYCPAY-UHFFFAOYSA-N
XLogP4.74
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride (CID 161330613) is N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride is CN(C)CCOc1noc(C(=O)NC2C3CC4CC(C3)CC2C4)c1Sc1ccccc1.Cl.
What is the InChIKey of N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride?
The InChIKey is ZXZRTNTUYYCPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S.ClH/c1-27(2)8-9-29-24-22(31-19-6-4-3-5-7-19)21(30-26-24)23(28)25-20-17-11-15-10-16(13-17)14-18(20)12-15;/h3-7,15-18,20H,8-14H2,1-2H3,(H,25,28);1H.
What are the key properties of N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride?
N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride has a molecular weight of 478.06 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-[2-(dimethylamino)ethoxy]-4-phenylsulfanyl-1,2-oxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 161330613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).