(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H23FN4OS2 — CID 2105401

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23FN4OS2/c1-13(17(25)21-12-11-14-7-3-2-4-8-14)26-19-24-23-18(27-19)22-16-10-6-5-9-15(16)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyBSQPLPHWGHVZDG-CYBMUJFWSA-N
MW406.55 g/mol
LogP4.91
Rot. Bonds8

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2105401) has the molecular formula C19H23FN4OS2 and a molecular weight of 406.55 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID2105401
Molecular FormulaC19H23FN4OS2
Molecular Weight406.55 g/mol
Exact Mass406.13
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23FN4OS2/c1-13(17(25)21-12-11-14-7-3-2-4-8-14)26-19-24-23-18(27-19)22-16-10-6-5-9-15(16)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyBSQPLPHWGHVZDG-CYBMUJFWSA-N
XLogP4.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449566
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449567
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2474724
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17402542
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221273
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2105401) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is BSQPLPHWGHVZDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23FN4OS2/c1-13(17(25)21-12-11-14-7-3-2-4-8-14)26-19-24-23-18(27-19)22-16-10-6-5-9-15(16)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,25)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 406.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2105401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).