N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C26H33N3O2S — CID 135404995

IUPACN-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccc(O)cc3)n2)n(CC2CCCCC2)c1C
InChIInChI=1S/C26H33N3O2S/c1-3-4-14-27-25(31)22-15-24(29(18(22)2)16-19-8-6-5-7-9-19)23-17-32-26(28-23)20-10-12-21(30)13-11-20/h10-13,15,17,19,30H,3-9,14,16H2,1-2H3,(H,27,31)
InChIKeyROTLQBAYNQNYDO-UHFFFAOYSA-N
MW451.64 g/mol
LogP6.40
Rot. Bonds8

About N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 135404995) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID135404995
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC NameN-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccc(O)cc3)n2)n(CC2CCCCC2)c1C
InChIInChI=1S/C26H33N3O2S/c1-3-4-14-27-25(31)22-15-24(29(18(22)2)16-19-8-6-5-7-9-19)23-17-32-26(28-23)20-10-12-21(30)13-11-20/h10-13,15,17,19,30H,3-9,14,16H2,1-2H3,(H,27,31)
InChIKeyROTLQBAYNQNYDO-UHFFFAOYSA-N
XLogP6.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 135404995) is N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3ccc(O)cc3)n2)n(CC2CCCCC2)c1C.
What is the InChIKey of N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is ROTLQBAYNQNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-3-4-14-27-25(31)22-15-24(29(18(22)2)16-19-8-6-5-7-9-19)23-17-32-26(28-23)20-10-12-21(30)13-11-20/h10-13,15,17,19,30H,3-9,14,16H2,1-2H3,(H,27,31).
What are the key properties of N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(cyclohexylmethyl)-5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 135404995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).