(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C19H29N3O4S — CID 110197441

IUPAC(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C19H29N3O4S/c1-13-5-10-27-17(13)19(25)21-7-3-14(4-8-21)22-12-15(23)11-16(22)18(24)20-6-9-26-2/h5,10,14-16,23H,3-4,6-9,11-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyXQEXNFBVAUCDRZ-CVEARBPZSA-N
MW395.53 g/mol
LogP0.86
Rot. Bonds6

About (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197441) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197441
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C19H29N3O4S/c1-13-5-10-27-17(13)19(25)21-7-3-14(4-8-21)22-12-15(23)11-16(22)18(24)20-6-9-26-2/h5,10,14-16,23H,3-4,6-9,11-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyXQEXNFBVAUCDRZ-CVEARBPZSA-N
XLogP0.86
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197441) is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2sccc2C)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is XQEXNFBVAUCDRZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-13-5-10-27-17(13)19(25)21-7-3-14(4-8-21)22-12-15(23)11-16(22)18(24)20-6-9-26-2/h5,10,14-16,23H,3-4,6-9,11-12H2,1-2H3,(H,20,24)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).