4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H31N5O5S — CID 40616801

About 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40616801) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40616801
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C25H31N5O5S/c1-6-25(3,4)28-23(32)20(17-12-11-14(2)35-17)30(13-15-9-7-8-10-16(15)34-5)24(33)21-18(26)19(22(27)31)29-36-21/h7-12,20H,6,13,26H2,1-5H3,(H2,27,31)(H,28,32)/t20-/m0/s1
• InChIKey: KGSSXWZBOZIFKU-FQEVSTJZSA-N
• XLogP: 3.42
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40616801) is 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N.

What is the InChIKey of 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is KGSSXWZBOZIFKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-6-25(3,4)28-23(32)20(17-12-11-14(2)35-17)30(13-15-9-7-8-10-16(15)34-5)24(33)21-18(26)19(22(27)31)29-36-21/h7-12,20H,6,13,26H2,1-5H3,(H2,27,31)(H,28,32)/t20-/m0/s1.

What are the key properties of 4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 513.62 g/mol, XLogP of 3.42, 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-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40616801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).