N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

C21H29N3OS — CID 71494239

IUPACN'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3CCOCC3)cs2)cc1C
InChIInChI=1S/C21H29N3OS/c1-5-24(4)14-22-19-11-15(2)18(10-16(19)3)12-21-23-20(13-26-21)17-6-8-25-9-7-17/h10-11,13-14,17H,5-9,12H2,1-4H3/b22-14+
InChIKeyBKJSXJJFSXDZRR-HYARGMPZSA-N
MW371.55 g/mol
LogP4.86
Rot. Bonds6

About N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71494239) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71494239
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3CCOCC3)cs2)cc1C
InChIInChI=1S/C21H29N3OS/c1-5-24(4)14-22-19-11-15(2)18(10-16(19)3)12-21-23-20(13-26-21)17-6-8-25-9-7-17/h10-11,13-14,17H,5-9,12H2,1-4H3/b22-14+
InChIKeyBKJSXJJFSXDZRR-HYARGMPZSA-N
XLogP4.86
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 71494239) is N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(C3CCOCC3)cs2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BKJSXJJFSXDZRR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-5-24(4)14-22-19-11-15(2)18(10-16(19)3)12-21-23-20(13-26-21)17-6-8-25-9-7-17/h10-11,13-14,17H,5-9,12H2,1-4H3/b22-14+.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 371.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71494239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).