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

C27H33Cl2N3O2S — CID 3848939

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

N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3848939) has the molecular formula C27H33Cl2N3O2S and a molecular weight of 534.55 g/mol. Its IUPAC name is N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 3848939
• Molecular Formula: C27H33Cl2N3O2S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CC2CCCCC2)c1C
• InChI: InChI=1S/C27H33Cl2N3O2S/c1-4-17(2)30-27(33)23-13-25(32(18(23)3)14-19-8-6-5-7-9-19)24-16-35-26(31-24)15-34-22-11-20(28)10-21(29)12-22/h10-13,16-17,19H,4-9,14-15H2,1-3H3,(H,30,33)
• InChIKey: YJUXHAWKZYZKQJ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3848939) is N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CC2CCCCC2)c1C.

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

The InChIKey is YJUXHAWKZYZKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2S/c1-4-17(2)30-27(33)23-13-25(32(18(23)3)14-19-8-6-5-7-9-19)24-16-35-26(31-24)15-34-22-11-20(28)10-21(29)12-22/h10-13,16-17,19H,4-9,14-15H2,1-3H3,(H,30,33).

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

N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3848939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).