N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

C30H33Cl2N3O4S — CID 3875861

About N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3875861) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 3875861
• Molecular Formula: C30H33Cl2N3O4S
• Molecular Weight: 602.58 g/mol
• Exact Mass: 601.16
• IUPAC Name: N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCc2ccc(OC)c(OC)c2)c1C
• InChI: InChI=1S/C30H33Cl2N3O4S/c1-6-18(2)33-30(36)24-15-26(25-17-40-29(34-25)16-39-23-13-21(31)12-22(32)14-23)35(19(24)3)10-9-20-7-8-27(37-4)28(11-20)38-5/h7-8,11-15,17-18H,6,9-10,16H2,1-5H3,(H,33,36)
• InChIKey: UHNFRGJINWUCGH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (CID 3875861) is N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?

The canonical SMILES for N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCc2ccc(OC)c(OC)c2)c1C.

What is the InChIKey of N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?

The InChIKey is UHNFRGJINWUCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4S/c1-6-18(2)33-30(36)24-15-26(25-17-40-29(34-25)16-39-23-13-21(31)12-22(32)14-23)35(19(24)3)10-9-20-7-8-27(37-4)28(11-20)38-5/h7-8,11-15,17-18H,6,9-10,16H2,1-5H3,(H,33,36).

What are the key properties of N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?

N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 602.58 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3875861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).