2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile

C19H20N6O2S2 — CID 137090196

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCC(Sc1nnc(NCC2CCCO2)s1)C(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20N6O2S2/c1-11(28-19-25-24-18(29-19)21-10-12-5-4-8-27-12)16(26)13(9-20)17-22-14-6-2-3-7-15(14)23-17/h2-3,6-7,11-12,26H,4-5,8,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyCFXVLILTGIMBIV-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.98
Rot. Bonds7

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile (PubChem CID 137090196) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
PubChem CID137090196
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCC(Sc1nnc(NCC2CCCO2)s1)C(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20N6O2S2/c1-11(28-19-25-24-18(29-19)21-10-12-5-4-8-27-12)16(26)13(9-20)17-22-14-6-2-3-7-15(14)23-17/h2-3,6-7,11-12,26H,4-5,8,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyCFXVLILTGIMBIV-UHFFFAOYSA-N
XLogP3.98
TPSA119.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 137258757
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
(Z)-2-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46639681
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46692147
4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9292596
N-(2-methylpropyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51258901
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926367

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile (CID 137090196) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile is CC(Sc1nnc(NCC2CCCO2)s1)C(O)=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The InChIKey is CFXVLILTGIMBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-11(28-19-25-24-18(29-19)21-10-12-5-4-8-27-12)16(26)13(9-20)17-22-14-6-2-3-7-15(14)23-17/h2-3,6-7,11-12,26H,4-5,8,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile has a molecular weight of 428.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile is sourced from PubChem (CID 137090196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).