(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one

C20H28N2O3S2 — CID 67876978

IUPAC(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one
SMILESCC(Cc1cscn1)C(=O)CC(Cc1ccncc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O3S2/c1-15(9-18-12-26-14-22-18)19(23)11-17(10-16-5-7-21-8-6-16)13-27(24,25)20(2,3)4/h5-8,12,14-15,17H,9-11,13H2,1-4H3
InChIKeyFEQQWIVNGWTLKH-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.75
Rot. Bonds9

About (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one

(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one (PubChem CID 67876978) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one.

Molecular Properties

Compound Name(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one
PubChem CID67876978
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one
SMILESCC(Cc1cscn1)C(=O)CC(Cc1ccncc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O3S2/c1-15(9-18-12-26-14-22-18)19(23)11-17(10-16-5-7-21-8-6-16)13-27(24,25)20(2,3)4/h5-8,12,14-15,17H,9-11,13H2,1-4H3
InChIKeyFEQQWIVNGWTLKH-UHFFFAOYSA-N
XLogP3.75
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 76657349
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
CID 132934559
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 19025733
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
N,N-di(propan-2-yl)-2-(1,3-thiazol-4-yl)acetamide
CID 138544936
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one?
The IUPAC name of (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one (CID 67876978) is (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one.
What is the SMILES notation for (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one?
The canonical SMILES for (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one is CC(Cc1cscn1)C(=O)CC(Cc1ccncc1)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one?
The InChIKey is FEQQWIVNGWTLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-15(9-18-12-26-14-22-18)19(23)11-17(10-16-5-7-21-8-6-16)13-27(24,25)20(2,3)4/h5-8,12,14-15,17H,9-11,13H2,1-4H3.
What are the key properties of (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one?
(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one has a molecular weight of 408.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one is sourced from PubChem (CID 67876978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).