(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H14F2N4O2S2 — CID 9310397

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N4O2S2/c1-9(14(23)20-10-4-5-12(17)13(18)7-10)25-16-22-21-15(26-16)19-8-11-3-2-6-24-11/h2-7,9H,8H2,1H3,(H,19,21)(H,20,23)/t9-/m0/s1
InChIKeyAQZXUWQDLYIYKL-VIFPVBQESA-N
MW396.44 g/mol
LogP4.14
Rot. Bonds7

About (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9310397) has the molecular formula C16H14F2N4O2S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9310397
Molecular FormulaC16H14F2N4O2S2
Molecular Weight396.44 g/mol
Exact Mass396.05
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N4O2S2/c1-9(14(23)20-10-4-5-12(17)13(18)7-10)25-16-22-21-15(26-16)19-8-11-3-2-6-24-11/h2-7,9H,8H2,1H3,(H,19,21)(H,20,23)/t9-/m0/s1
InChIKeyAQZXUWQDLYIYKL-VIFPVBQESA-N
XLogP4.14
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
(2R)-N-(2-ethoxyphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310399
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46529992
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9310408
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449566

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9310397) is (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is AQZXUWQDLYIYKL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F2N4O2S2/c1-9(14(23)20-10-4-5-12(17)13(18)7-10)25-16-22-21-15(26-16)19-8-11-3-2-6-24-11/h2-7,9H,8H2,1H3,(H,19,21)(H,20,23)/t9-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 396.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9310397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).