2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone

C24H27N3O3S — CID 24651560

IUPAC2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)c2C)cs1
InChIInChI=1S/C24H27N3O3S/c1-15-12-21(22-14-31-17(3)25-22)16(2)27(15)13-23(29)26-10-8-19(9-11-26)24(30)18-4-6-20(28)7-5-18/h4-7,12,14,19,28H,8-11,13H2,1-3H3
InChIKeyPVKOWSOFQBVIJB-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.36
Rot. Bonds5

About 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 24651560) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone
PubChem CID24651560
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)c2C)cs1
InChIInChI=1S/C24H27N3O3S/c1-15-12-21(22-14-31-17(3)25-22)16(2)27(15)13-23(29)26-10-8-19(9-11-26)24(30)18-4-6-20(28)7-5-18/h4-7,12,14,19,28H,8-11,13H2,1-3H3
InChIKeyPVKOWSOFQBVIJB-UHFFFAOYSA-N
XLogP4.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone (CID 24651560) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone is Cc1nc(-c2cc(C)n(CC(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)c2C)cs1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is PVKOWSOFQBVIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-12-21(22-14-31-17(3)25-22)16(2)27(15)13-23(29)26-10-8-19(9-11-26)24(30)18-4-6-20(28)7-5-18/h4-7,12,14,19,28H,8-11,13H2,1-3H3.
What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone?
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 24651560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).