(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H20FN5O2S2 — CID 8972615

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24)/t9-/m0/s1
InChIKeyIHROESMUXUJXIJ-VIFPVBQESA-N
MW397.50 g/mol
LogP3.53
Rot. Bonds5

About (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8972615) has the molecular formula C16H20FN5O2S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8972615
Molecular FormulaC16H20FN5O2S2
Molecular Weight397.50 g/mol
Exact Mass397.10
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24)/t9-/m0/s1
InChIKeyIHROESMUXUJXIJ-VIFPVBQESA-N
XLogP3.53
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 24520738
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
(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
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(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-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8972615) is (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IHROESMUXUJXIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20FN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24)/t9-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8972615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).