(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one

C12H18F2N4O2S — CID 97250135

IUPAC(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)[C@H](Nc1nnc(C(F)F)s1)C(=O)N1CCOCC1
InChIInChI=1S/C12H18F2N4O2S/c1-7(2)8(11(19)18-3-5-20-6-4-18)15-12-17-16-10(21-12)9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyXWWMPPGAZKWFLU-QMMMGPOBSA-N
MW320.37 g/mol
LogP1.77
Rot. Bonds5

About (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one

(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one (PubChem CID 97250135) has the molecular formula C12H18F2N4O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one
PubChem CID97250135
Molecular FormulaC12H18F2N4O2S
Molecular Weight320.37 g/mol
Exact Mass320.11
IUPAC Name(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(C)[C@H](Nc1nnc(C(F)F)s1)C(=O)N1CCOCC1
InChIInChI=1S/C12H18F2N4O2S/c1-7(2)8(11(19)18-3-5-20-6-4-18)15-12-17-16-10(21-12)9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyXWWMPPGAZKWFLU-QMMMGPOBSA-N
XLogP1.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one (CID 97250135) is (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one is CC(C)[C@H](Nc1nnc(C(F)F)s1)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is XWWMPPGAZKWFLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F2N4O2S/c1-7(2)8(11(19)18-3-5-20-6-4-18)15-12-17-16-10(21-12)9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one?
(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 320.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 97250135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).