4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile

C20H27N3OS — CID 119123788

IUPAC4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCC(C)(C)c1csc(CCNCc2cccc(OCCCC#N)c2)n1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)18-15-25-19(23-18)9-11-22-14-16-7-6-8-17(13-16)24-12-5-4-10-21/h6-8,13,15,22H,4-5,9,11-12,14H2,1-3H3
InChIKeyDVCZKWGIKPAMEI-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.46
Rot. Bonds9

About 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile

4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile (PubChem CID 119123788) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile
PubChem CID119123788
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCC(C)(C)c1csc(CCNCc2cccc(OCCCC#N)c2)n1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)18-15-25-19(23-18)9-11-22-14-16-7-6-8-17(13-16)24-12-5-4-10-21/h6-8,13,15,22H,4-5,9,11-12,14H2,1-3H3
InChIKeyDVCZKWGIKPAMEI-UHFFFAOYSA-N
XLogP4.46
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 119123789
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
CID 119108804
1-[2-[2-(3-ethylphenoxy)ethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 82193897
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 79016300

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile (CID 119123788) is 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile is CC(C)(C)c1csc(CCNCc2cccc(OCCCC#N)c2)n1.
What is the InChIKey of 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile?
The InChIKey is DVCZKWGIKPAMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(2,3)18-15-25-19(23-18)9-11-22-14-16-7-6-8-17(13-16)24-12-5-4-10-21/h6-8,13,15,22H,4-5,9,11-12,14H2,1-3H3.
What are the key properties of 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile?
4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile has a molecular weight of 357.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119123788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).