N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C21H24N4O2S2 — CID 135555648

IUPACN-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CS2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-16-5-9-18(10-6-16)22-21-24-23-20(15-28-21)17-7-11-19(12-8-17)29(26,27)25-13-3-2-4-14-25/h5-12H,2-4,13-15H2,1H3,(H,22,24)
InChIKeySSDNWODDSSBTHY-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.90
Rot. Bonds4

About N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135555648) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135555648
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CS2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-16-5-9-18(10-6-16)22-21-24-23-20(15-28-21)17-7-11-19(12-8-17)29(26,27)25-13-3-2-4-14-25/h5-12H,2-4,13-15H2,1H3,(H,22,24)
InChIKeySSDNWODDSSBTHY-UHFFFAOYSA-N
XLogP3.90
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-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

N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
CID 135623647
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135498317
N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813234
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135555648) is N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(/N=C2/NN=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CS2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is SSDNWODDSSBTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-16-5-9-18(10-6-16)22-21-24-23-20(15-28-21)17-7-11-19(12-8-17)29(26,27)25-13-3-2-4-14-25/h5-12H,2-4,13-15H2,1H3,(H,22,24).
What are the key properties of N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 428.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135555648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).