N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C21H25N7O2S — CID 135954985

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(CC/N=C2/NN=C(c3cc(C)n(-c4ncn[nH]4)c3C)CS2)cc1OC
InChIInChI=1S/C21H25N7O2S/c1-13-9-16(14(2)28(13)20-23-12-24-26-20)17-11-31-21(27-25-17)22-8-7-15-5-6-18(29-3)19(10-15)30-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyKYGYRLDAVVIGEQ-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135954985) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135954985
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(CC/N=C2/NN=C(c3cc(C)n(-c4ncn[nH]4)c3C)CS2)cc1OC
InChIInChI=1S/C21H25N7O2S/c1-13-9-16(14(2)28(13)20-23-12-24-26-20)17-11-31-21(27-25-17)22-8-7-15-5-6-18(29-3)19(10-15)30-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyKYGYRLDAVVIGEQ-UHFFFAOYSA-N
XLogP2.87
TPSA101.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
CID 135954986
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135840296
5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673034
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135934558
N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512229
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
CID 136984810
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-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672842
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673032

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135954985) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(CC/N=C2/NN=C(c3cc(C)n(-c4ncn[nH]4)c3C)CS2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is KYGYRLDAVVIGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-13-9-16(14(2)28(13)20-23-12-24-26-20)17-11-31-21(27-25-17)22-8-7-15-5-6-18(29-3)19(10-15)30-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 439.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135954985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).