5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C22H28N4OS — CID 135437422

IUPAC5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/CCc3ccccc3)SC2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H28N4OS/c1-16-13-20(17(2)26(16)14-19-9-6-12-27-19)21-15-28-22(25-24-21)23-11-10-18-7-4-3-5-8-18/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,23,25)
InChIKeyIOUBKDMPWNIBMZ-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.92
Rot. Bonds6

About 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135437422) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135437422
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/CCc3ccccc3)SC2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H28N4OS/c1-16-13-20(17(2)26(16)14-19-9-6-12-27-19)21-15-28-22(25-24-21)23-11-10-18-7-4-3-5-8-18/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,23,25)
InChIKeyIOUBKDMPWNIBMZ-UHFFFAOYSA-N
XLogP3.92
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135437422) is 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/CCc3ccccc3)SC2)c(C)n1CC1CCCO1.
What is the InChIKey of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is IOUBKDMPWNIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-13-20(17(2)26(16)14-19-9-6-12-27-19)21-15-28-22(25-24-21)23-11-10-18-7-4-3-5-8-18/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 396.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).