N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine

C24H27N3S — CID 71250649

IUPACN-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N4CCCC4)cc3C)n2)cc1
InChIInChI=1S/C24H27N3S/c1-17-6-8-20(9-7-17)23-15-28-24(26-23)14-21-12-19(3)22(13-18(21)2)25-16-27-10-4-5-11-27/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/b25-16+
InChIKeyQRVAKROOJCTTDB-PCLIKHOPSA-N
MW389.57 g/mol
LogP6.08
Rot. Bonds5

About N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine

N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine (PubChem CID 71250649) has the molecular formula C24H27N3S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound NameN-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine
PubChem CID71250649
Molecular FormulaC24H27N3S
Molecular Weight389.57 g/mol
Exact Mass389.19
IUPAC NameN-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N4CCCC4)cc3C)n2)cc1
InChIInChI=1S/C24H27N3S/c1-17-6-8-20(9-7-17)23-15-28-24(26-23)14-21-12-19(3)22(13-18(21)2)25-16-27-10-4-5-11-27/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/b25-16+
InChIKeyQRVAKROOJCTTDB-PCLIKHOPSA-N
XLogP6.08
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine?
The IUPAC name of N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine (CID 71250649) is N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine?
The canonical SMILES for N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine is Cc1ccc(-c2csc(Cc3cc(C)c(/N=C/N4CCCC4)cc3C)n2)cc1.
What is the InChIKey of N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine?
The InChIKey is QRVAKROOJCTTDB-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H27N3S/c1-17-6-8-20(9-7-17)23-15-28-24(26-23)14-21-12-19(3)22(13-18(21)2)25-16-27-10-4-5-11-27/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/b25-16+.
What are the key properties of N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine?
N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine has a molecular weight of 389.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 71250649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).