(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C18H15F2N3OS2 — CID 7855262

IUPAC(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3OS2/c1-11(16(24)13-7-8-14(19)15(20)9-13)25-18-23-22-17(26-18)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyIBLGZYVMVPETSF-LLVKDONJSA-N
MW391.47 g/mol
LogP4.79
Rot. Bonds7

About (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 7855262) has the molecular formula C18H15F2N3OS2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID7855262
Molecular FormulaC18H15F2N3OS2
Molecular Weight391.47 g/mol
Exact Mass391.06
IUPAC Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3OS2/c1-11(16(24)13-7-8-14(19)15(20)9-13)25-18-23-22-17(26-18)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyIBLGZYVMVPETSF-LLVKDONJSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7999860
(2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 26207377
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
(2R)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7378288
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 7855262) is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is IBLGZYVMVPETSF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15F2N3OS2/c1-11(16(24)13-7-8-14(19)15(20)9-13)25-18-23-22-17(26-18)21-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 391.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 7855262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).