N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine

C31H36N2O5S — CID 167465397

IUPACN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCOCc3ccccc3)cs2)c1
InChIInChI=1S/C31H36N2O5S/c1-34-29-12-6-10-26(18-29)20-33(21-27-11-7-13-30(19-27)35-2)31-32-28(24-39-31)23-38-17-15-36-14-16-37-22-25-8-4-3-5-9-25/h3-13,18-19,24H,14-17,20-23H2,1-2H3
InChIKeyFYFXZVOWYKCDTB-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.12
Rot. Bonds17

About N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine

N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine (PubChem CID 167465397) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
PubChem CID167465397
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCOCc3ccccc3)cs2)c1
InChIInChI=1S/C31H36N2O5S/c1-34-29-12-6-10-26(18-29)20-33(21-27-11-7-13-30(19-27)35-2)31-32-28(24-39-31)23-38-17-15-36-14-16-37-22-25-8-4-3-5-9-25/h3-13,18-19,24H,14-17,20-23H2,1-2H3
InChIKeyFYFXZVOWYKCDTB-UHFFFAOYSA-N
XLogP6.12
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxyphenoxy)ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465417
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine
CID 167465887
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine
CID 167465485
4-[(dimethylamino)methyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465546
N,N-bis[(3-methoxyphenyl)methyl]-4-(oxetan-3-ylmethoxymethyl)-1,3-thiazol-2-amine
CID 167465716
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-4-amine
CID 167465242
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxy]aniline
CID 167466346
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxy]pyridin-4-amine
CID 171483692
N,N-bis[(3-methoxyphenyl)methyl]-4-(2-morpholin-4-ylethyl)-1,3-thiazol-2-amine
CID 167465334
N-(1H-indazol-6-ylmethyl)-N-[(3-methoxyphenyl)methyl]-5-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-2-amine
CID 167465243
4-[2-(3-methoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-amine
CID 175547273
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466330

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine (CID 167465397) is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine is COc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCOCc3ccccc3)cs2)c1.
What is the InChIKey of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine?
The InChIKey is FYFXZVOWYKCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-34-29-12-6-10-26(18-29)20-33(21-27-11-7-13-30(19-27)35-2)31-32-28(24-39-31)23-38-17-15-36-14-16-37-22-25-8-4-3-5-9-25/h3-13,18-19,24H,14-17,20-23H2,1-2H3.
What are the key properties of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine?
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine has a molecular weight of 548.71 g/mol, XLogP of 6.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 167465397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).