(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C15H15F3N4O2S2 — CID 9487495

IUPAC(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C15H15F3N4O2S2/c1-3-8-19-13-21-22-14(26-13)25-9(2)12(23)20-10-4-6-11(7-5-10)24-15(16,17)18/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,23)/t9-/m1/s1
InChIKeyZACFYYPZTNYRTN-SECBINFHSA-N
MW404.44 g/mol
LogP4.15
Rot. Bonds8

About (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 9487495) has the molecular formula C15H15F3N4O2S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID9487495
Molecular FormulaC15H15F3N4O2S2
Molecular Weight404.44 g/mol
Exact Mass404.06
IUPAC Name(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C15H15F3N4O2S2/c1-3-8-19-13-21-22-14(26-13)25-9(2)12(23)20-10-4-6-11(7-5-10)24-15(16,17)18/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,23)/t9-/m1/s1
InChIKeyZACFYYPZTNYRTN-SECBINFHSA-N
XLogP4.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8910925
N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55421806
N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236047
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797821
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797819
(2R)-N-(2-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797669
N-(2,4-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236039
(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797616
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797066
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 46626705
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 9487495) is (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is C=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is ZACFYYPZTNYRTN-SECBINFHSA-N. The full InChI is InChI=1S/C15H15F3N4O2S2/c1-3-8-19-13-21-22-14(26-13)25-9(2)12(23)20-10-4-6-11(7-5-10)24-15(16,17)18/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,23)/t9-/m1/s1.
What are the key properties of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 404.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 9487495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).