(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H20FN5OS — CID 40585995

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1-c1ccccc1F)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20FN5OS/c1-13(16(25)22-18(11-20)9-5-2-6-10-18)26-17-23-21-12-24(17)15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyMFMXPVNOWHZNGG-ZDUSSCGKSA-N
MW373.46 g/mol
LogP3.23
Rot. Bonds5

About (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40585995) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40585995
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1-c1ccccc1F)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20FN5OS/c1-13(16(25)22-18(11-20)9-5-2-6-10-18)26-17-23-21-12-24(17)15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyMFMXPVNOWHZNGG-ZDUSSCGKSA-N
XLogP3.23
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902727
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40585995) is (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nncn1-c1ccccc1F)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MFMXPVNOWHZNGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-13(16(25)22-18(11-20)9-5-2-6-10-18)26-17-23-21-12-24(17)15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,2,5-6,9-10H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 373.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40585995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).