(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide

C14H17FN4OS2 — CID 8674371

IUPAC(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Sc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C14H17FN4OS2/c1-8(2)16-12(20)9(3)21-14-19-18-13(22-14)17-11-6-4-5-10(15)7-11/h4-9H,1-3H3,(H,16,20)(H,17,18)/t9-/m0/s1
InChIKeyFUHQJZNUXXRXFW-VIFPVBQESA-N
MW340.45 g/mol
LogP3.43
Rot. Bonds6

About (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide

(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 8674371) has the molecular formula C14H17FN4OS2 and a molecular weight of 340.45 g/mol. Its IUPAC name is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID8674371
Molecular FormulaC14H17FN4OS2
Molecular Weight340.45 g/mol
Exact Mass340.08
IUPAC Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Sc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C14H17FN4OS2/c1-8(2)16-12(20)9(3)21-14-19-18-13(22-14)17-11-6-4-5-10(15)7-11/h4-9H,1-3H3,(H,16,20)(H,17,18)/t9-/m0/s1
InChIKeyFUHQJZNUXXRXFW-VIFPVBQESA-N
XLogP3.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,6-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972491
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972288
(2R)-N-(2-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972523
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8972480
(2S)-N-(3-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 8674371) is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)Sc1nnc(Nc2cccc(F)c2)s1.
What is the InChIKey of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is FUHQJZNUXXRXFW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17FN4OS2/c1-8(2)16-12(20)9(3)21-14-19-18-13(22-14)17-11-6-4-5-10(15)7-11/h4-9H,1-3H3,(H,16,20)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide?
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 340.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 8674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).