3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol

C15H23N3O3S — CID 118314577

IUPAC3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol
SMILESCCCSC[C@H]1O[C@@H](n2cnc3c2N=CCCC3O)CC1O
InChIInChI=1S/C15H23N3O3S/c1-2-6-22-8-12-11(20)7-13(21-12)18-9-17-14-10(19)4-3-5-16-15(14)18/h5,9-13,19-20H,2-4,6-8H2,1H3/t10?,11?,12-,13-/m1/s1
InChIKeyWLOBLAKDVWLFCO-FIYWTHMPSA-N
MW325.43 g/mol
LogP2.20
Rot. Bonds5

About 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol

3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol (PubChem CID 118314577) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol.

Molecular Properties

Compound Name3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol
PubChem CID118314577
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol
SMILESCCCSC[C@H]1O[C@@H](n2cnc3c2N=CCCC3O)CC1O
InChIInChI=1S/C15H23N3O3S/c1-2-6-22-8-12-11(20)7-13(21-12)18-9-17-14-10(19)4-3-5-16-15(14)18/h5,9-13,19-20H,2-4,6-8H2,1H3/t10?,11?,12-,13-/m1/s1
InChIKeyWLOBLAKDVWLFCO-FIYWTHMPSA-N
XLogP2.20
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol?
The IUPAC name of 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol (CID 118314577) is 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol.
What is the SMILES notation for 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol?
The canonical SMILES for 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol is CCCSC[C@H]1O[C@@H](n2cnc3c2N=CCCC3O)CC1O.
What is the InChIKey of 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol?
The InChIKey is WLOBLAKDVWLFCO-FIYWTHMPSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-2-6-22-8-12-11(20)7-13(21-12)18-9-17-14-10(19)4-3-5-16-15(14)18/h5,9-13,19-20H,2-4,6-8H2,1H3/t10?,11?,12-,13-/m1/s1.
What are the key properties of 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol?
3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol has a molecular weight of 325.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol is sourced from PubChem (CID 118314577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).