4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H32N6O5S — CID 98096319

About 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98096319) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98096319
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1OC
• InChI: InChI=1S/C29H32N6O5S/c1-39-21-13-12-17(14-22(21)40-2)35(29(38)26-23(30)24(27(31)36)34-41-26)25(28(37)33-16-8-4-3-5-9-16)19-15-32-20-11-7-6-10-18(19)20/h6-7,10-16,25,32H,3-5,8-9,30H2,1-2H3,(H2,31,36)(H,33,37)/t25-/m1/s1
• InChIKey: KXXAHLPWFKXDIA-RUZDIDTESA-N
• XLogP: 4.16
• TPSA: 165.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98096319) is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1OC.

What is the InChIKey of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is KXXAHLPWFKXDIA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-39-21-13-12-17(14-22(21)40-2)35(29(38)26-23(30)24(27(31)36)34-41-26)25(28(37)33-16-8-4-3-5-9-16)19-15-32-20-11-7-6-10-18(19)20/h6-7,10-16,25,32H,3-5,8-9,30H2,1-2H3,(H2,31,36)(H,33,37)/t25-/m1/s1.

What are the key properties of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 576.68 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98096319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).