N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine

C22H23N3O2S — CID 2005843

IUPACN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCCc3c[nH]c4cc(OC)ccc34)sc2C)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-21(15-4-6-17(26-2)7-5-15)25-22(28-14)23-11-10-16-13-24-20-12-18(27-3)8-9-19(16)20/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyXTNKEAPCLVVPMX-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.27
Rot. Bonds7

About N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine

N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine (PubChem CID 2005843) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
PubChem CID2005843
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCCc3c[nH]c4cc(OC)ccc34)sc2C)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-21(15-4-6-17(26-2)7-5-15)25-22(28-14)23-11-10-16-13-24-20-12-18(27-3)8-9-19(16)20/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyXTNKEAPCLVVPMX-UHFFFAOYSA-N
XLogP5.27
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine (CID 2005843) is N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine is COc1ccc(-c2nc(NCCc3c[nH]c4cc(OC)ccc34)sc2C)cc1.
What is the InChIKey of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The InChIKey is XTNKEAPCLVVPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-21(15-4-6-17(26-2)7-5-15)25-22(28-14)23-11-10-16-13-24-20-12-18(27-3)8-9-19(16)20/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine has a molecular weight of 393.51 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2005843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).