3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C22H24N6O3S2 — CID 135881223

IUPAC3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1CC1CCCO1)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H24N6O3S2/c1-13(20(30)15(11-23)21-25-16-6-2-3-7-17(16)33-21)32-22-27-26-19(9-8-18(24)29)28(22)12-14-5-4-10-31-14/h2-3,6-7,13-14,30H,4-5,8-10,12H2,1H3,(H2,24,29)/b20-15-
InChIKeyWWWLFRNLRKNDNE-HKWRFOASSA-N
MW484.61 g/mol
LogP3.46
Rot. Bonds9

About 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 135881223) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID135881223
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1CC1CCCO1)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H24N6O3S2/c1-13(20(30)15(11-23)21-25-16-6-2-3-7-17(16)33-21)32-22-27-26-19(9-8-18(24)29)28(22)12-14-5-4-10-31-14/h2-3,6-7,13-14,30H,4-5,8-10,12H2,1H3,(H2,24,29)/b20-15-
InChIKeyWWWLFRNLRKNDNE-HKWRFOASSA-N
XLogP3.46
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 18274701
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135911522
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55753953
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 135881223) is 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CC(Sc1nnc(CCC(N)=O)n1CC1CCCO1)/C(O)=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WWWLFRNLRKNDNE-HKWRFOASSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-13(20(30)15(11-23)21-25-16-6-2-3-7-17(16)33-21)32-22-27-26-19(9-8-18(24)29)28(22)12-14-5-4-10-31-14/h2-3,6-7,13-14,30H,4-5,8-10,12H2,1H3,(H2,24,29)/b20-15-.
What are the key properties of 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 484.61 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 135881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).