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

C29H40N4O4S — CID 167465887

IUPACN,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCN3CCN(C)CC3)cs2)c1
InChIInChI=1S/C29H40N4O4S/c1-31-10-12-32(13-11-31)14-15-36-16-17-37-22-26-23-38-29(30-26)33(20-24-6-4-8-27(18-24)34-2)21-25-7-5-9-28(19-25)35-3/h4-9,18-19,23H,10-17,20-22H2,1-3H3
InChIKeyKAMWNEMXBFHYQH-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.15
Rot. Bonds15

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

N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine (PubChem CID 167465887) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine
PubChem CID167465887
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCN3CCN(C)CC3)cs2)c1
InChIInChI=1S/C29H40N4O4S/c1-31-10-12-32(13-11-31)14-15-36-16-17-37-22-26-23-38-29(30-26)33(20-24-6-4-8-27(18-24)34-2)21-25-7-5-9-28(19-25)35-3/h4-9,18-19,23H,10-17,20-22H2,1-3H3
InChIKeyKAMWNEMXBFHYQH-UHFFFAOYSA-N
XLogP4.15
TPSA59.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine
CID 167465485
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
CID 167465397
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-morpholin-4-ylethyl)-1,3-thiazol-2-amine
CID 167465334
N,N-bis[(3-methoxyphenyl)methyl]-4-(oxetan-3-ylmethoxymethyl)-1,3-thiazol-2-amine
CID 167465716
4-[(dimethylamino)methyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465546
N-[(3-methoxyphenyl)methyl]-4-(2-morpholin-4-ylethoxymethyl)-N-[(3-morpholin-4-ylphenyl)methyl]-1,3-oxazol-2-amine
CID 167466247
4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine
CID 167466170
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318
N-[(3-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine
CID 167466276
N-[[3-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-2-(2-morpholin-4-ylethoxymethyl)pyridin-4-amine
CID 167466359
4-[2-(3-methoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-amine
CID 175547273

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine (CID 167465887) is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine is COc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOCCN3CCN(C)CC3)cs2)c1.
What is the InChIKey of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine?
The InChIKey is KAMWNEMXBFHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-31-10-12-32(13-11-31)14-15-36-16-17-37-22-26-23-38-29(30-26)33(20-24-6-4-8-27(18-24)34-2)21-25-7-5-9-28(19-25)35-3/h4-9,18-19,23H,10-17,20-22H2,1-3H3.
What are the key properties of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine?
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine has a molecular weight of 540.73 g/mol, XLogP of 4.15, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 167465887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).