1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine

C19H26FN3OS — CID 143840659

IUPAC1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine
SMILESC=C(NOCc1ccc(CCc2csc(C)n2)cc1F)NC(C)(C)C
InChIInChI=1S/C19H26FN3OS/c1-13(22-19(3,4)5)23-24-11-16-8-6-15(10-18(16)20)7-9-17-12-25-14(2)21-17/h6,8,10,12,22-23H,1,7,9,11H2,2-5H3
InChIKeyHVNULGPLCSJMNJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.26
Rot. Bonds8

About 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine

1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine (PubChem CID 143840659) has the molecular formula C19H26FN3OS and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine
PubChem CID143840659
Molecular FormulaC19H26FN3OS
Molecular Weight363.50 g/mol
Exact Mass363.18
IUPAC Name1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine
SMILESC=C(NOCc1ccc(CCc2csc(C)n2)cc1F)NC(C)(C)C
InChIInChI=1S/C19H26FN3OS/c1-13(22-19(3,4)5)23-24-11-16-8-6-15(10-18(16)20)7-9-17-12-25-14(2)21-17/h6,8,10,12,22-23H,1,7,9,11H2,2-5H3
InChIKeyHVNULGPLCSJMNJ-UHFFFAOYSA-N
XLogP4.26
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 161422246
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 58112094
[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 159881470
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045046
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
[3,5-difluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 79888636
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
CID 107691593
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 78882590

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine?
The IUPAC name of 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine (CID 143840659) is 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine.
What is the SMILES notation for 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine?
The canonical SMILES for 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine is C=C(NOCc1ccc(CCc2csc(C)n2)cc1F)NC(C)(C)C.
What is the InChIKey of 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine?
The InChIKey is HVNULGPLCSJMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3OS/c1-13(22-19(3,4)5)23-24-11-16-8-6-15(10-18(16)20)7-9-17-12-25-14(2)21-17/h6,8,10,12,22-23H,1,7,9,11H2,2-5H3.
What are the key properties of 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine?
1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine has a molecular weight of 363.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine is sourced from PubChem (CID 143840659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).