(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C26H33N5O2S — CID 70701982

IUPAC(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)C2N1
InChIInChI=1S/C26H33N5O2S/c32-26-27-23-18-34-24(25(23)28-26)11-3-1-2-10-21-17-31(30-29-21)14-6-7-15-33-22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16-17,23-25H,1-3,6-7,10-11,14-15,18H2,(H2,27,28,32)/t23?,24-,25?/m0/s1
InChIKeyPLGWUMURZLHGNO-BQCMWAFGSA-N
MW479.65 g/mol
LogP4.56
Rot. Bonds12

About (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 70701982) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID70701982
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)C2N1
InChIInChI=1S/C26H33N5O2S/c32-26-27-23-18-34-24(25(23)28-26)11-3-1-2-10-21-17-31(30-29-21)14-6-7-15-33-22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16-17,23-25H,1-3,6-7,10-11,14-15,18H2,(H2,27,28,32)/t23?,24-,25?/m0/s1
InChIKeyPLGWUMURZLHGNO-BQCMWAFGSA-N
XLogP4.56
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134136470
(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 71535903
[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide
CID 91667289
4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58481229
(2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid
CID 158271040
N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide
CID 159534667
(3aS,4S,6aR)-4-(5-acridin-10-ium-10-yl-5-oxopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 22852053
N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59401048
5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate
CID 58481319
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pentanamide
CID 138549237
N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide
CID 46222990
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 70701982) is (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)C2N1.
What is the InChIKey of (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is PLGWUMURZLHGNO-BQCMWAFGSA-N. The full InChI is InChI=1S/C26H33N5O2S/c32-26-27-23-18-34-24(25(23)28-26)11-3-1-2-10-21-17-31(30-29-21)14-6-7-15-33-22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16-17,23-25H,1-3,6-7,10-11,14-15,18H2,(H2,27,28,32)/t23?,24-,25?/m0/s1.
What are the key properties of (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 479.65 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[1-(4-naphthalen-2-yloxybutyl)triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 70701982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).