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

C21H26N4OS — CID 135672880

IUPACN-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/Cc3ccccc3)SC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H26N4OS/c1-15-11-19(16(2)25(15)13-18-9-6-10-26-18)20-14-27-21(24-23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyYSSBBJWWXAWAPW-GOSISDBHSA-N
MW382.53 g/mol
LogP3.88
Rot. Bonds5

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

N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672880) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672880
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/Cc3ccccc3)SC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H26N4OS/c1-15-11-19(16(2)25(15)13-18-9-6-10-26-18)20-14-27-21(24-23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyYSSBBJWWXAWAPW-GOSISDBHSA-N
XLogP3.88
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802897
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898832
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
5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672759
methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
CID 135512284
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673038

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672880) is N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/Cc3ccccc3)SC2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YSSBBJWWXAWAPW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-15-11-19(16(2)25(15)13-18-9-6-10-26-18)20-14-27-21(24-23-20)22-12-17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 382.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).