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

C18H27N3O4S — CID 110197433

IUPAC(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-9-6-19-17(23)15-11-14(22)12-21(15)13-4-7-20(8-5-13)18(24)16-3-2-10-26-16/h2-3,10,13-15,22H,4-9,11-12H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyMZOJDJJNOCMBMD-CABCVRRESA-N
MW381.50 g/mol
LogP0.55
Rot. Bonds6

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

(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197433) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197433
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-9-6-19-17(23)15-11-14(22)12-21(15)13-4-7-20(8-5-13)18(24)16-3-2-10-26-16/h2-3,10,13-15,22H,4-9,11-12H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyMZOJDJJNOCMBMD-CABCVRRESA-N
XLogP0.55
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.55
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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Related Compounds

(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 110197431
(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 155880750
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197452
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197432
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197462
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 32933999
N-propyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224083
2-chloro-N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 46019392
N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 46019119
(2R,4S)-N-(2-methoxyethyl)-4-pyridin-3-yloxy-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 110197069
N-[3-(cyclopropylmethoxy)propyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18120928
N-[2-(2-methoxyphenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27757040

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197433) is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is MZOJDJJNOCMBMD-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-9-6-19-17(23)15-11-14(22)12-21(15)13-4-7-20(8-5-13)18(24)16-3-2-10-26-16/h2-3,10,13-15,22H,4-9,11-12H2,1H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.55, 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-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).