2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C26H28N4O2S — CID 87318491

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOC1=CC=C2C(CCN(CC3CC3)C(=O)c3nc(N)sc3-c3cccc(C)c3)=CN=C2C1
InChIInChI=1S/C26H28N4O2S/c1-16-4-3-5-18(12-16)24-23(29-26(27)33-24)25(31)30(15-17-6-7-17)11-10-19-14-28-22-13-20(32-2)8-9-21(19)22/h3-5,8-9,12,14,17H,6-7,10-11,13,15H2,1-2H3,(H2,27,29)
InChIKeyMZYYTFJFLCCIPQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.14
Rot. Bonds8

About 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87318491) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID87318491
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOC1=CC=C2C(CCN(CC3CC3)C(=O)c3nc(N)sc3-c3cccc(C)c3)=CN=C2C1
InChIInChI=1S/C26H28N4O2S/c1-16-4-3-5-18(12-16)24-23(29-26(27)33-24)25(31)30(15-17-6-7-17)11-10-19-14-28-22-13-20(32-2)8-9-21(19)22/h3-5,8-9,12,14,17H,6-7,10-11,13,15H2,1-2H3,(H2,27,29)
InChIKeyMZYYTFJFLCCIPQ-UHFFFAOYSA-N
XLogP5.14
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 87318491) is 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is COC1=CC=C2C(CCN(CC3CC3)C(=O)c3nc(N)sc3-c3cccc(C)c3)=CN=C2C1.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MZYYTFJFLCCIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16-4-3-5-18(12-16)24-23(29-26(27)33-24)25(31)30(15-17-6-7-17)11-10-19-14-28-22-13-20(32-2)8-9-21(19)22/h3-5,8-9,12,14,17H,6-7,10-11,13,15H2,1-2H3,(H2,27,29).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-(6-methoxy-7H-indol-3-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).