N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C25H25Cl2N3O2S2 — CID 3820670

IUPACN-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C25H25Cl2N3O2S2/c1-3-4-7-28-25(31)21-12-23(30(16(21)2)13-20-6-5-8-33-20)22-15-34-24(29-22)14-32-19-10-17(26)9-18(27)11-19/h5-6,8-12,15H,3-4,7,13-14H2,1-2H3,(H,28,31)
InChIKeyGQLJDVVHTDORCF-UHFFFAOYSA-N
MW534.53 g/mol
LogP7.45
Rot. Bonds10

About N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3820670) has the molecular formula C25H25Cl2N3O2S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3820670
Molecular FormulaC25H25Cl2N3O2S2
Molecular Weight534.53 g/mol
Exact Mass533.08
IUPAC NameN-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C25H25Cl2N3O2S2/c1-3-4-7-28-25(31)21-12-23(30(16(21)2)13-20-6-5-8-33-20)22-15-34-24(29-22)14-32-19-10-17(26)9-18(27)11-19/h5-6,8-12,15H,3-4,7,13-14H2,1-2H3,(H,28,31)
InChIKeyGQLJDVVHTDORCF-UHFFFAOYSA-N
XLogP7.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3728415
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3676397
1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3765067
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3814957
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204596
5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3746651
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4985939
N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3687242
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3337512
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-N,1-bis(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134082676
N-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3734919

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 3820670) is N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(Cc2cccs2)c1C.
What is the InChIKey of N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is GQLJDVVHTDORCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2S2/c1-3-4-7-28-25(31)21-12-23(30(16(21)2)13-20-6-5-8-33-20)22-15-34-24(29-22)14-32-19-10-17(26)9-18(27)11-19/h5-6,8-12,15H,3-4,7,13-14H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 534.53 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3820670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).