butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid

C26H32ClN3O3S — CID 161041506

IUPACbutanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
SMILESCCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc(Cl)cc3)n2)n1CC1CCCCC1
InChIInChI=1S/C22H23ClN2O2S.C4H9NO/c1-14-18(22(26)27)11-20(25(14)12-15-5-3-2-4-6-15)19-13-28-21(24-19)16-7-9-17(23)10-8-16;1-2-3-4(5)6/h7-11,13,15H,2-6,12H2,1H3,(H,26,27);2-3H2,1H3,(H2,5,6)
InChIKeyUAYFANSAYSOAEQ-UHFFFAOYSA-N
MW502.08 g/mol
LogP6.79
Rot. Bonds7

About butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid

butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 161041506) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Namebutanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID161041506
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Namebutanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
SMILESCCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc(Cl)cc3)n2)n1CC1CCCCC1
InChIInChI=1S/C22H23ClN2O2S.C4H9NO/c1-14-18(22(26)27)11-20(25(14)12-15-5-3-2-4-6-15)19-13-28-21(24-19)16-7-9-17(23)10-8-16;1-2-3-4(5)6/h7-11,13,15H,2-6,12H2,1H3,(H,26,27);2-3H2,1H3,(H2,5,6)
InChIKeyUAYFANSAYSOAEQ-UHFFFAOYSA-N
XLogP6.79
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid (CID 161041506) is butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid is CCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc(Cl)cc3)n2)n1CC1CCCCC1.
What is the InChIKey of butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is UAYFANSAYSOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S.C4H9NO/c1-14-18(22(26)27)11-20(25(14)12-15-5-3-2-4-6-15)19-13-28-21(24-19)16-7-9-17(23)10-8-16;1-2-3-4(5)6/h7-11,13,15H,2-6,12H2,1H3,(H,26,27);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid?
butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 502.08 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 161041506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).