N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride

C21H36ClN3OS — CID 118741819

IUPACN-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NC(c1nccs1)C1CCN(CC2CCCCC2)CC1.Cl
InChIInChI=1S/C21H35N3OS.ClH/c1-21(2,3)20(25)23-18(19-22-11-14-26-19)17-9-12-24(13-10-17)15-16-7-5-4-6-8-16;/h11,14,16-18H,4-10,12-13,15H2,1-3H3,(H,23,25);1H
InChIKeyDCEDXTNHABNRFU-UHFFFAOYSA-N
MW414.06 g/mol
LogP5.06
Rot. Bonds5

About N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride

N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride (PubChem CID 118741819) has the molecular formula C21H36ClN3OS and a molecular weight of 414.06 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride
PubChem CID118741819
Molecular FormulaC21H36ClN3OS
Molecular Weight414.06 g/mol
Exact Mass413.23
IUPAC NameN-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NC(c1nccs1)C1CCN(CC2CCCCC2)CC1.Cl
InChIInChI=1S/C21H35N3OS.ClH/c1-21(2,3)20(25)23-18(19-22-11-14-26-19)17-9-12-24(13-10-17)15-16-7-5-4-6-8-16;/h11,14,16-18H,4-10,12-13,15H2,1-3H3,(H,23,25);1H
InChIKeyDCEDXTNHABNRFU-UHFFFAOYSA-N
XLogP5.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride?
The IUPAC name of N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride (CID 118741819) is N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride.
What is the SMILES notation for N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride?
The canonical SMILES for N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride is CC(C)(C)C(=O)NC(c1nccs1)C1CCN(CC2CCCCC2)CC1.Cl.
What is the InChIKey of N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride?
The InChIKey is DCEDXTNHABNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS.ClH/c1-21(2,3)20(25)23-18(19-22-11-14-26-19)17-9-12-24(13-10-17)15-16-7-5-4-6-8-16;/h11,14,16-18H,4-10,12-13,15H2,1-3H3,(H,23,25);1H.
What are the key properties of N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride?
N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride has a molecular weight of 414.06 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 118741819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).