4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide

C25H23Cl2N3O5S — CID 3197140

About 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide (PubChem CID 3197140) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide
• PubChem CID: 3197140
• Molecular Formula: C25H23Cl2N3O5S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.07
• IUPAC Name: 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide
• SMILES: O=C(NC1CCCC1)C(c1ccc(O)cc1)N(C(=O)c1nsc(Cl)c1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23Cl2N3O5S/c26-20-21(29-36-23(20)27)25(33)30(16-7-10-18-19(13-16)35-12-11-34-18)22(14-5-8-17(31)9-6-14)24(32)28-15-3-1-2-4-15/h5-10,13,15,22,31H,1-4,11-12H2,(H,28,32)
• InChIKey: VBXKXDAJBMILIA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide?

The IUPAC name of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide (CID 3197140) is 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide.

What is the SMILES notation for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide?

The canonical SMILES for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide is O=C(NC1CCCC1)C(c1ccc(O)cc1)N(C(=O)c1nsc(Cl)c1Cl)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide?

The InChIKey is VBXKXDAJBMILIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c26-20-21(29-36-23(20)27)25(33)30(16-7-10-18-19(13-16)35-12-11-34-18)22(14-5-8-17(31)9-6-14)24(32)28-15-3-1-2-4-15/h5-10,13,15,22,31H,1-4,11-12H2,(H,28,32).

What are the key properties of 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide?

4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide has a molecular weight of 548.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).