(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one

C12H20N2OS — CID 67680143

IUPAC(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one
SMILESCC(C)N[C@@H](Cc1cscn1)C(=O)C(C)C
InChIInChI=1S/C12H20N2OS/c1-8(2)12(15)11(14-9(3)4)5-10-6-16-7-13-10/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1
InChIKeyFTALMMIOFGWZJJ-NSHDSACASA-N
MW240.37 g/mol
LogP2.28
Rot. Bonds6

About (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one

(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one (PubChem CID 67680143) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one
PubChem CID67680143
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one
SMILESCC(C)N[C@@H](Cc1cscn1)C(=O)C(C)C
InChIInChI=1S/C12H20N2OS/c1-8(2)12(15)11(14-9(3)4)5-10-6-16-7-13-10/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1
InChIKeyFTALMMIOFGWZJJ-NSHDSACASA-N
XLogP2.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one with MolForge

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Related Compounds

(S)-2-((S)-2-Acetylamino-3-methyl-butanoylamino)-3-methyl-N-[(S)-2-thiazol-4-yl-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethyl]-butyramide
CID 10697606
deamino-Ncy-Leu-Tza-NHMe
CID 44383095
3-(1,3-thiazol-4-yl)-N-(2,4,4-trimethylcyclohexyl)propanamide
CID 71979364
4-Methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 22572900
(2S)-2-(methylamino)-3-(1,3-thiazol-4-yl)propanamide
CID 54191141
(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide
CID 57575619
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024179
methyl N-[4-methyl-3-oxo-1-(1,3-thiazol-4-yl)pentan-2-yl]carbamate
CID 58100253
(2S)-2-amino-1-(1,3-thiazol-4-yl)pentan-3-one
CID 58135690
(2S)-2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 58135775
(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one
CID 58904361
(2R)-3-methyl-N-propan-2-yl-1-(1,3-thiazol-4-yl)butan-2-amine
CID 59058685

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one?
The IUPAC name of (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one (CID 67680143) is (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one.
What is the SMILES notation for (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one?
The canonical SMILES for (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one is CC(C)N[C@@H](Cc1cscn1)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one?
The InChIKey is FTALMMIOFGWZJJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(2)12(15)11(14-9(3)4)5-10-6-16-7-13-10/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one?
(2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one has a molecular weight of 240.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(propan-2-ylamino)-1-(1,3-thiazol-4-yl)pentan-3-one is sourced from PubChem (CID 67680143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).