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

C26H29N3OS — CID 2420298

IUPAC4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc2c(CCNc3nc(-c4ccc(C5CCCCC5)cc4)cs3)c[nH]c2c1
InChIInChI=1S/C26H29N3OS/c1-30-22-11-12-23-21(16-28-24(23)15-22)13-14-27-26-29-25(17-31-26)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,15-18,28H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyWEBIRXXNCQLXPE-UHFFFAOYSA-N
MW431.61 g/mol
LogP7.00
Rot. Bonds7

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

4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine (PubChem CID 2420298) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine
PubChem CID2420298
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc2c(CCNc3nc(-c4ccc(C5CCCCC5)cc4)cs3)c[nH]c2c1
InChIInChI=1S/C26H29N3OS/c1-30-22-11-12-23-21(16-28-24(23)15-22)13-14-27-26-29-25(17-31-26)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,15-18,28H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyWEBIRXXNCQLXPE-UHFFFAOYSA-N
XLogP7.00
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine (CID 2420298) is 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine is COc1ccc2c(CCNc3nc(-c4ccc(C5CCCCC5)cc4)cs3)c[nH]c2c1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is WEBIRXXNCQLXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-30-22-11-12-23-21(16-28-24(23)15-22)13-14-27-26-29-25(17-31-26)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,15-18,28H,2-6,13-14H2,1H3,(H,27,29).
What are the key properties of 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine?
4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 431.61 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2420298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).