N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

C20H24N4O3S2 — CID 95097227

IUPACN-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc([C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C20H24N4O3S2/c1-14(2)19(25)22-11-17-13-28-20(23-17)16-6-4-8-24(12-16)29(26,27)18-7-3-5-15(9-18)10-21/h3,5,7,9,13-14,16H,4,6,8,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyTUTGSMZEJUEJHR-INIZCTEOSA-N
MW432.57 g/mol
LogP2.86
Rot. Bonds6

About N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 95097227) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
PubChem CID95097227
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC NameN-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc([C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C20H24N4O3S2/c1-14(2)19(25)22-11-17-13-28-20(23-17)16-6-4-8-24(12-16)29(26,27)18-7-3-5-15(9-18)10-21/h3,5,7,9,13-14,16H,4,6,8,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyTUTGSMZEJUEJHR-INIZCTEOSA-N
XLogP2.86
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[2-[1-(3-methylbenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 71842059
2-methyl-N-[[2-(1-propanoylpiperidin-3-yl)-1,3-thiazol-4-yl]methyl]propanamide
CID 71842061
N-[[2-[(3S)-1-(3,5-difluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 95097145
N-[[2-[1-(3,5-difluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 53149430
2-methyl-N-[[2-[1-(2-methylbenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 53149441
N-[[2-[1-(2-methoxyacetyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 71842063
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
N-[[2-[1-(2-cyclohexylacetyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 53149424
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089234
(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085
N-[[2-[(3R)-1-[(2,5-dimethylphenyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
CID 95097211
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (CID 95097227) is N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1csc([C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is TUTGSMZEJUEJHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-14(2)19(25)22-11-17-13-28-20(23-17)16-6-4-8-24(12-16)29(26,27)18-7-3-5-15(9-18)10-21/h3,5,7,9,13-14,16H,4,6,8,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 432.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 95097227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).