N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine

C25H31N3S — CID 138526130

IUPACN-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine
SMILESC=C(c1cc(C2=NSC(=C)N2c2ccccc2C)c(C)cc1C)N(C)CCCC
InChIInChI=1S/C25H31N3S/c1-8-9-14-27(7)20(5)22-16-23(19(4)15-18(22)3)25-26-29-21(6)28(25)24-13-11-10-12-17(24)2/h10-13,15-16H,5-6,8-9,14H2,1-4,7H3
InChIKeyPWELKQODDPEFMG-UHFFFAOYSA-N
MW405.61 g/mol
LogP6.70
Rot. Bonds7

About N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine

N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine (PubChem CID 138526130) has the molecular formula C25H31N3S and a molecular weight of 405.61 g/mol. Its IUPAC name is N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine
PubChem CID138526130
Molecular FormulaC25H31N3S
Molecular Weight405.61 g/mol
Exact Mass405.22
IUPAC NameN-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine
SMILESC=C(c1cc(C2=NSC(=C)N2c2ccccc2C)c(C)cc1C)N(C)CCCC
InChIInChI=1S/C25H31N3S/c1-8-9-14-27(7)20(5)22-16-23(19(4)15-18(22)3)25-26-29-21(6)28(25)24-13-11-10-12-17(24)2/h10-13,15-16H,5-6,8-9,14H2,1-4,7H3
InChIKeyPWELKQODDPEFMG-UHFFFAOYSA-N
XLogP6.70
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine?
The IUPAC name of N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine (CID 138526130) is N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine is C=C(c1cc(C2=NSC(=C)N2c2ccccc2C)c(C)cc1C)N(C)CCCC.
What is the InChIKey of N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine?
The InChIKey is PWELKQODDPEFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S/c1-8-9-14-27(7)20(5)22-16-23(19(4)15-18(22)3)25-26-29-21(6)28(25)24-13-11-10-12-17(24)2/h10-13,15-16H,5-6,8-9,14H2,1-4,7H3.
What are the key properties of N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine?
N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine has a molecular weight of 405.61 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,4-dimethyl-5-[5-methylidene-4-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]ethenyl]-N-methylbutan-1-amine is sourced from PubChem (CID 138526130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).