(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

C16H27N3OS — CID 95723749

IUPAC(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCCc1nc(C)sc1CN1CCN(CC(C)C)C(=O)[C@@H]1C
InChIInChI=1S/C16H27N3OS/c1-6-14-15(21-13(5)17-14)10-18-7-8-19(9-11(2)3)16(20)12(18)4/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyCTLHJNSDABBGBZ-LBPRGKRZSA-N
MW309.48 g/mol
LogP2.70
Rot. Bonds5

About (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (PubChem CID 95723749) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
PubChem CID95723749
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCCc1nc(C)sc1CN1CCN(CC(C)C)C(=O)[C@@H]1C
InChIInChI=1S/C16H27N3OS/c1-6-14-15(21-13(5)17-14)10-18-7-8-19(9-11(2)3)16(20)12(18)4/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyCTLHJNSDABBGBZ-LBPRGKRZSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one with MolForge

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Related Compounds

(3R)-3-methyl-1-(2-methylpropyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-2-one
CID 125174779
4-(1-benzofuran-5-ylmethyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 70776408
(3R)-4-[(7-hydroxyquinolin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 136829958
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72931416
4-ethyl-2-methyl-5-(piperazin-1-ylmethyl)-1,3-thiazole
CID 82509839
(3S)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 95710005
4-[[1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl]methyl]morpholine
CID 70786625
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56905459
4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
1,3-dimethyl-4-(2-methylpropyl)piperazin-2-one
CID 126991943
2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 56908582
methyl 4-methoxy-3-[[(2R)-2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl]benzoate
CID 95728178

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (CID 95723749) is (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is CCc1nc(C)sc1CN1CCN(CC(C)C)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is CTLHJNSDABBGBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-6-14-15(21-13(5)17-14)10-18-7-8-19(9-11(2)3)16(20)12(18)4/h11-12H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
(3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 309.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 95723749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).