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

C19H22FN5OS2 — CID 8972220

IUPAC(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C19H22FN5OS2/c1-13(16(26)25(2)19(12-21)9-4-3-5-10-19)27-18-24-23-17(28-18)22-15-8-6-7-14(20)11-15/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyMKVCICUJARQHRO-CYBMUJFWSA-N
MW419.55 g/mol
LogP4.59
Rot. Bonds6

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

(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide (PubChem CID 8972220) has the molecular formula C19H22FN5OS2 and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
PubChem CID8972220
Molecular FormulaC19H22FN5OS2
Molecular Weight419.55 g/mol
Exact Mass419.12
IUPAC Name(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C19H22FN5OS2/c1-13(16(26)25(2)19(12-21)9-4-3-5-10-19)27-18-24-23-17(28-18)22-15-8-6-7-14(20)11-15/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyMKVCICUJARQHRO-CYBMUJFWSA-N
XLogP4.59
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890260
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 24524227
(2R)-N-(1-cyanocyclohexyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 40759586
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972491
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51190865
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide (CID 8972220) is (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide is C[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is MKVCICUJARQHRO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22FN5OS2/c1-13(16(26)25(2)19(12-21)9-4-3-5-10-19)27-18-24-23-17(28-18)22-15-8-6-7-14(20)11-15/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide?
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 419.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 8972220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).