N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine

C22H22N4O2S2 — CID 139228012

IUPACN-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2OCCOc2ccccc2-c2csc(NC)n2)cs1
InChIInChI=1S/C22H22N4O2S2/c1-23-21-25-17(13-29-21)15-7-3-5-9-19(15)27-11-12-28-20-10-6-4-8-16(20)18-14-30-22(24-2)26-18/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWQGKHEHLNYLJDZ-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.47
Rot. Bonds9

About N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine

N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine (PubChem CID 139228012) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine
PubChem CID139228012
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccccc2OCCOc2ccccc2-c2csc(NC)n2)cs1
InChIInChI=1S/C22H22N4O2S2/c1-23-21-25-17(13-29-21)15-7-3-5-9-19(15)27-11-12-28-20-10-6-4-8-16(20)18-14-30-22(24-2)26-18/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWQGKHEHLNYLJDZ-UHFFFAOYSA-N
XLogP5.47
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]methanol
CID 88788468
4-[2-(2-phenoxyethoxy)phenyl]-1,3-thiazol-2-amine
CID 28857922
N-methyl-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11436742
2-chloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194825
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 735075
2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]ethanol
CID 28857958
4-[2-(3-aminopropoxy)phenyl]-1,3-thiazol-2-amine
CID 28857982
2,2-dichloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194831
N-methyl-4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-amine
CID 83801577
4-(2-methoxyphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 4806347
N-cyclopentyl-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 8961735
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine (CID 139228012) is N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine is CNc1nc(-c2ccccc2OCCOc2ccccc2-c2csc(NC)n2)cs1.
What is the InChIKey of N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine?
The InChIKey is WQGKHEHLNYLJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-23-21-25-17(13-29-21)15-7-3-5-9-19(15)27-11-12-28-20-10-6-4-8-16(20)18-14-30-22(24-2)26-18/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine?
N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine has a molecular weight of 438.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[2-[2-[2-(methylamino)-1,3-thiazol-4-yl]phenoxy]ethoxy]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 139228012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).