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

C18H20FN5OS2 — CID 8011820

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20FN5OS2/c1-12(15(25)22-18(11-20)9-5-2-6-10-18)26-17-24-23-16(27-17)21-14-8-4-3-7-13(14)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyLQJFDVPFFAYMKK-LBPRGKRZSA-N
MW405.52 g/mol
LogP4.24
Rot. Bonds6

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

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8011820) has the molecular formula C18H20FN5OS2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8011820
Molecular FormulaC18H20FN5OS2
Molecular Weight405.52 g/mol
Exact Mass405.11
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20FN5OS2/c1-12(15(25)22-18(11-20)9-5-2-6-10-18)26-17-24-23-16(27-17)21-14-8-4-3-7-13(14)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyLQJFDVPFFAYMKK-LBPRGKRZSA-N
XLogP4.24
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8857545
(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-(2-phenylphenyl)propanamide
CID 2122094
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 4819450
(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-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2105401
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(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
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8011820) is (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LQJFDVPFFAYMKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN5OS2/c1-12(15(25)22-18(11-20)9-5-2-6-10-18)26-17-24-23-16(27-17)21-14-8-4-3-7-13(14)19/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,21,23)(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 405.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8011820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).