(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one

C16H21N3OS — CID 58153255

IUPAC(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one
SMILESCN[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15(17-4)12(20)10-13-14(18-19-21-13)11-8-6-5-7-9-11/h5-9,15,17H,10H2,1-4H3/t15-/m1/s1
InChIKeyLLJLLHXKFXBUOF-OAHLLOKOSA-N
MW303.43 g/mol
LogP2.95
Rot. Bonds5

About (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one

(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one (PubChem CID 58153255) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one
PubChem CID58153255
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one
SMILESCN[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15(17-4)12(20)10-13-14(18-19-21-13)11-8-6-5-7-9-11/h5-9,15,17H,10H2,1-4H3/t15-/m1/s1
InChIKeyLLJLLHXKFXBUOF-OAHLLOKOSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The IUPAC name of (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one (CID 58153255) is (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one.
What is the SMILES notation for (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The canonical SMILES for (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one is CN[C@H](C(=O)Cc1snnc1-c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
The InChIKey is LLJLLHXKFXBUOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)15(17-4)12(20)10-13-14(18-19-21-13)11-8-6-5-7-9-11/h5-9,15,17H,10H2,1-4H3/t15-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one?
(3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one has a molecular weight of 303.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-(methylamino)-1-(4-phenylthiadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 58153255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).