5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

C21H26N4O2S — CID 135964042

IUPAC5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NNC(c3cc(C)n(C[C@H]4CCCO4)c3C)=CS2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-11-19(15(2)25(14)12-18-5-4-10-27-18)20-13-28-21(24-23-20)22-16-6-8-17(26-3)9-7-16/h6-9,11,13,18,23H,4-5,10,12H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyPACCMNZYRDEPOL-GOSISDBHSA-N
MW398.53 g/mol
LogP4.12
Rot. Bonds5

About 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135964042) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135964042
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NNC(c3cc(C)n(C[C@H]4CCCO4)c3C)=CS2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-11-19(15(2)25(14)12-18-5-4-10-27-18)20-13-28-21(24-23-20)22-16-6-8-17(26-3)9-7-16/h6-9,11,13,18,23H,4-5,10,12H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyPACCMNZYRDEPOL-GOSISDBHSA-N
XLogP4.12
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine with MolForge

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Related Compounds

5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672731
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 40898224
(2R)-2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 40939086
(2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 40939089
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7720864
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3432436
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
N-[4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 26635686
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3985739
4-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23770098
4-(6-methoxynaphthalen-2-yl)-3-(oxolan-2-ylmethyl)-N-phenyl-1,3-thiazol-2-imine
CID 23761409

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135964042) is 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(/N=C2/NNC(c3cc(C)n(C[C@H]4CCCO4)c3C)=CS2)cc1.
What is the InChIKey of 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is PACCMNZYRDEPOL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-11-19(15(2)25(14)12-18-5-4-10-27-18)20-13-28-21(24-23-20)22-16-6-8-17(26-3)9-7-16/h6-9,11,13,18,23H,4-5,10,12H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 398.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135964042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).