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

C24H29Cl2N3O2S — CID 3676397

IUPAC1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC(C)C)c1C
InChIInChI=1S/C24H29Cl2N3O2S/c1-5-6-7-29-16(4)20(24(30)27-12-15(2)3)11-22(29)21-14-32-23(28-21)13-31-19-9-17(25)8-18(26)10-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30)
InChIKeyKSVLVRKZCBWBJJ-UHFFFAOYSA-N
MW494.49 g/mol
LogP6.99
Rot. Bonds10

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

1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (PubChem CID 3676397) has the molecular formula C24H29Cl2N3O2S and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
PubChem CID3676397
Molecular FormulaC24H29Cl2N3O2S
Molecular Weight494.49 g/mol
Exact Mass493.14
IUPAC Name1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC(C)C)c1C
InChIInChI=1S/C24H29Cl2N3O2S/c1-5-6-7-29-16(4)20(24(30)27-12-15(2)3)11-22(29)21-14-32-23(28-21)13-31-19-9-17(25)8-18(26)10-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30)
InChIKeyKSVLVRKZCBWBJJ-UHFFFAOYSA-N
XLogP6.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3820670
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
N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3854642
N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3848939
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
1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3765067
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
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3524683
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 4983821

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The IUPAC name of 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (CID 3676397) is 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is CCCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC(C)C)c1C.
What is the InChIKey of 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The InChIKey is KSVLVRKZCBWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2S/c1-5-6-7-29-16(4)20(24(30)27-12-15(2)3)11-22(29)21-14-32-23(28-21)13-31-19-9-17(25)8-18(26)10-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30).
What are the key properties of 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide has a molecular weight of 494.49 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3676397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).