N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine

C12H20N4OS — CID 170191534

IUPACN-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESC/N=C/c1nnc(CCCCN2CCOCC2)s1
InChIInChI=1S/C12H20N4OS/c1-13-10-12-15-14-11(18-12)4-2-3-5-16-6-8-17-9-7-16/h10H,2-9H2,1H3/b13-10+
InChIKeyPCCSLNUYKRRKCU-JLHYYAGUSA-N
MW268.39 g/mol
LogP1.24
Rot. Bonds6

About N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine

N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine (PubChem CID 170191534) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine.

Molecular Properties

Compound NameN-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine
PubChem CID170191534
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESC/N=C/c1nnc(CCCCN2CCOCC2)s1
InChIInChI=1S/C12H20N4OS/c1-13-10-12-15-14-11(18-12)4-2-3-5-16-6-8-17-9-7-16/h10H,2-9H2,1H3/b13-10+
InChIKeyPCCSLNUYKRRKCU-JLHYYAGUSA-N
XLogP1.24
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine?
The IUPAC name of N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine (CID 170191534) is N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine.
What is the SMILES notation for N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine?
The canonical SMILES for N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine is C/N=C/c1nnc(CCCCN2CCOCC2)s1.
What is the InChIKey of N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine?
The InChIKey is PCCSLNUYKRRKCU-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-13-10-12-15-14-11(18-12)4-2-3-5-16-6-8-17-9-7-16/h10H,2-9H2,1H3/b13-10+.
What are the key properties of N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine?
N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine has a molecular weight of 268.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(4-morpholin-4-ylbutyl)-1,3,4-thiadiazol-2-yl]methanimine is sourced from PubChem (CID 170191534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).