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

C25H33N3O3S — CID 3854642

IUPACN-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(COc3ccc(OC)cc3)n2)cc(C(=O)NC(C)CC)c1C
InChIInChI=1S/C25H33N3O3S/c1-6-8-13-28-18(4)21(25(29)26-17(3)7-2)14-23(28)22-16-32-24(27-22)15-31-20-11-9-19(30-5)10-12-20/h9-12,14,16-17H,6-8,13,15H2,1-5H3,(H,26,29)
InChIKeyAFNVGOYJPMSNMT-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.84
Rot. Bonds11

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

N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3854642) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID3854642
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(COc3ccc(OC)cc3)n2)cc(C(=O)NC(C)CC)c1C
InChIInChI=1S/C25H33N3O3S/c1-6-8-13-28-18(4)21(25(29)26-17(3)7-2)14-23(28)22-16-32-24(27-22)15-31-20-11-9-19(30-5)10-12-20/h9-12,14,16-17H,6-8,13,15H2,1-5H3,(H,26,29)
InChIKeyAFNVGOYJPMSNMT-UHFFFAOYSA-N
XLogP5.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388
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
1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3676397
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-butan-2-yl-1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3864403
N-butan-2-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3528962
N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3728415
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856
N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3848939

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3854642) is N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCn1c(-c2csc(COc3ccc(OC)cc3)n2)cc(C(=O)NC(C)CC)c1C.
What is the InChIKey of N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is AFNVGOYJPMSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-6-8-13-28-18(4)21(25(29)26-17(3)7-2)14-23(28)22-16-32-24(27-22)15-31-20-11-9-19(30-5)10-12-20/h9-12,14,16-17H,6-8,13,15H2,1-5H3,(H,26,29).
What are the key properties of N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3854642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).