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

C28H35N3O4S — CID 160768989

IUPACbutanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
SMILESCCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc4c(c3)CCO4)n2)n1CC1CCCCC1
InChIInChI=1S/C24H26N2O3S.C4H9NO/c1-15-19(24(27)28)12-21(26(15)13-16-5-3-2-4-6-16)20-14-30-23(25-20)18-7-8-22-17(11-18)9-10-29-22;1-2-3-4(5)6/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,27,28);2-3H2,1H3,(H2,5,6)
InChIKeyRZBDQSCOXIQWPU-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.07
Rot. Bonds7

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

butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 160768989) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Namebutanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
PubChem CID160768989
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Namebutanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
SMILESCCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc4c(c3)CCO4)n2)n1CC1CCCCC1
InChIInChI=1S/C24H26N2O3S.C4H9NO/c1-15-19(24(27)28)12-21(26(15)13-16-5-3-2-4-6-16)20-14-30-23(25-20)18-7-8-22-17(11-18)9-10-29-22;1-2-3-4(5)6/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,27,28);2-3H2,1H3,(H2,5,6)
InChIKeyRZBDQSCOXIQWPU-UHFFFAOYSA-N
XLogP6.07
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
CID 161041506
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
[1-(cyclopropylmethyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 134082627
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-butyl-1-(cyclohexylmethyl)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10074848
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3862445
1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740241
2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4598975
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082330
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303

Frequently Asked Questions

What is the IUPAC name of butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid (CID 160768989) is butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid is CCCC(N)=O.Cc1c(C(=O)O)cc(-c2csc(-c3ccc4c(c3)CCO4)n2)n1CC1CCCCC1.
What is the InChIKey of butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is RZBDQSCOXIQWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S.C4H9NO/c1-15-19(24(27)28)12-21(26(15)13-16-5-3-2-4-6-16)20-14-30-23(25-20)18-7-8-22-17(11-18)9-10-29-22;1-2-3-4(5)6/h7-8,11-12,14,16H,2-6,9-10,13H2,1H3,(H,27,28);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid?
butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 509.67 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;1-(cyclohexylmethyl)-5-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 160768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).