N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride

C28H42ClN5O4S — CID 159430632

IUPACN-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)CC(NC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1)C(=O)c1nnc(SCCN(C)C)o1.Cl
InChIInChI=1S/C28H41N5O4S.ClH/c1-20(2)19-22(24(35)25-31-32-27(37-25)38-18-17-33(3)4)29-26(36)28(15-9-6-10-16-28)30-23(34)14-13-21-11-7-5-8-12-21;/h5,7-8,11-12,20,22H,6,9-10,13-19H2,1-4H3,(H,29,36)(H,30,34);1H
InChIKeyJDGZYEBUPAFTKL-UHFFFAOYSA-N
MW580.20 g/mol
LogP4.31
Rot. Bonds14

About N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride

N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 159430632) has the molecular formula C28H42ClN5O4S and a molecular weight of 580.20 g/mol. Its IUPAC name is N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride
PubChem CID159430632
Molecular FormulaC28H42ClN5O4S
Molecular Weight580.20 g/mol
Exact Mass579.26
IUPAC NameN-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)CC(NC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1)C(=O)c1nnc(SCCN(C)C)o1.Cl
InChIInChI=1S/C28H41N5O4S.ClH/c1-20(2)19-22(24(35)25-31-32-27(37-25)38-18-17-33(3)4)29-26(36)28(15-9-6-10-16-28)30-23(34)14-13-21-11-7-5-8-12-21;/h5,7-8,11-12,20,22H,6,9-10,13-19H2,1-4H3,(H,29,36)(H,30,34);1H
InChIKeyJDGZYEBUPAFTKL-UHFFFAOYSA-N
XLogP4.31
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.20
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760198
N-[4-methyl-1-oxo-1-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]pentan-2-yl]cyclohexanecarboxamide
CID 58760262
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 158527991
4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760255
5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
CID 91382762
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 71897423
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
1-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43132383
N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
CID 90817727
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride (CID 159430632) is N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride is CC(C)CC(NC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1)C(=O)c1nnc(SCCN(C)C)o1.Cl.
What is the InChIKey of N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is JDGZYEBUPAFTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S.ClH/c1-20(2)19-22(24(35)25-31-32-27(37-25)38-18-17-33(3)4)29-26(36)28(15-9-6-10-16-28)30-23(34)14-13-21-11-7-5-8-12-21;/h5,7-8,11-12,20,22H,6,9-10,13-19H2,1-4H3,(H,29,36)(H,30,34);1H.
What are the key properties of N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride?
N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 580.20 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159430632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).