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

C18H27N3O4S — CID 110197451

IUPAC(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-8-5-19-17(23)16-10-15(22)11-21(16)14-2-6-20(7-3-14)18(24)13-4-9-26-12-13/h4,9,12,14-16,22H,2-3,5-8,10-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
InChIKeyQSNMZUKGPIOXMQ-CVEARBPZSA-N
MW381.50 g/mol
LogP0.55
Rot. Bonds6

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

(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197451) 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-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197451
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-8-5-19-17(23)16-10-15(22)11-21(16)14-2-6-20(7-3-14)18(24)13-4-9-26-12-13/h4,9,12,14-16,22H,2-3,5-8,10-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
InChIKeyQSNMZUKGPIOXMQ-CVEARBPZSA-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)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197283
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-thienylcarbonyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide
CID 110197294
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197433
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197441
2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155837756
(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(3-thienylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852788
(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 59317196
(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 59317201
N-[(2S)-1-[(3aR)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 142154185
4-hydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 143239706
4-Hydroxy-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 43357042
N-[3-(3-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-3-carboxamide
CID 43415808

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197451) is (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is QSNMZUKGPIOXMQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-8-5-19-17(23)16-10-15(22)11-21(16)14-2-6-20(7-3-14)18(24)13-4-9-26-12-13/h4,9,12,14-16,22H,2-3,5-8,10-11H2,1H3,(H,19,23)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-3-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-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).