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

C27H36N4O3S — CID 167465485

IUPACN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCN3CCN(C)CC3)cs2)c1
InChIInChI=1S/C27H36N4O3S/c1-29-10-12-30(13-11-29)14-15-34-20-24-21-35-27(28-24)31(18-22-6-4-8-25(16-22)32-2)19-23-7-5-9-26(17-23)33-3/h4-9,16-17,21H,10-15,18-20H2,1-3H3
InChIKeyNWRDNGRBCIWWAK-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.13
Rot. Bonds12

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

N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine (PubChem CID 167465485) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine
PubChem CID167465485
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCN3CCN(C)CC3)cs2)c1
InChIInChI=1S/C27H36N4O3S/c1-29-10-12-30(13-11-29)14-15-34-20-24-21-35-27(28-24)31(18-22-6-4-8-25(16-22)32-2)19-23-7-5-9-26(17-23)33-3/h4-9,16-17,21H,10-15,18-20H2,1-3H3
InChIKeyNWRDNGRBCIWWAK-UHFFFAOYSA-N
XLogP4.13
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.13
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

N,N-bis[(3-methoxyphenyl)methyl]-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxymethyl]-1,3-thiazol-2-amine
CID 167465887
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-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
CID 167465397
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
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
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

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine (CID 167465485) is N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine is COc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCN3CCN(C)CC3)cs2)c1.
What is the InChIKey of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine?
The InChIKey is NWRDNGRBCIWWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-29-10-12-30(13-11-29)14-15-34-20-24-21-35-27(28-24)31(18-22-6-4-8-25(16-22)32-2)19-23-7-5-9-26(17-23)33-3/h4-9,16-17,21H,10-15,18-20H2,1-3H3.
What are the key properties of N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine?
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine has a molecular weight of 496.68 g/mol, XLogP of 4.13, 12 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-(4-methylpiperazin-1-yl)ethoxymethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 167465485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).