4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide

About 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185781) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name	4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID	3185781
Molecular Formula	C24H34N6O4S
Molecular Weight	502.64 g/mol
Exact Mass	502.24
IUPAC Name	4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
SMILES	COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1
InChI	InChI=1S/C24H34N6O4S/c1-29(2)17-11-9-15(10-12-17)20(23(32)27-16-7-5-4-6-8-16)30(13-14-34-3)24(33)21-18(25)19(22(26)31)28-35-21/h9-12,16,20H,4-8,13-14,25H2,1-3H3,(H2,26,31)(H,27,32)
InChIKey	IGQRJKGIMSIOTG-UHFFFAOYSA-N
XLogP	2.17
TPSA	143.88 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185781) is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide is COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1.

What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is IGQRJKGIMSIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-29(2)17-11-9-15(10-12-17)20(23(32)27-16-7-5-4-6-8-16)30(13-14-34-3)24(33)21-18(25)19(22(26)31)28-35-21/h9-12,16,20H,4-8,13-14,25H2,1-3H3,(H2,26,31)(H,27,32).

What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 502.64 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).