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

C21H31N3O3S — CID 110197294

IUPAC(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C21H31N3O3S/c25-18-12-19(20(26)22-16-4-2-1-3-5-16)24(13-18)17-6-9-23(10-7-17)21(27)15-8-11-28-14-15/h8,11,14,16-19,25H,1-7,9-10,12-13H2,(H,22,26)/t18-,19+/m1/s1
InChIKeyBHVBQMXXOQFHFE-MOPGFXCFSA-N
MW405.56 g/mol
LogP2.24
Rot. Bonds4

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

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197294) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197294
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C21H31N3O3S/c25-18-12-19(20(26)22-16-4-2-1-3-5-16)24(13-18)17-6-9-23(10-7-17)21(27)15-8-11-28-14-15/h8,11,14,16-19,25H,1-7,9-10,12-13H2,(H,22,26)/t18-,19+/m1/s1
InChIKeyBHVBQMXXOQFHFE-MOPGFXCFSA-N
XLogP2.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197294) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BHVBQMXXOQFHFE-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-18-12-19(20(26)22-16-4-2-1-3-5-16)24(13-18)17-6-9-23(10-7-17)21(27)15-8-11-28-14-15/h8,11,14,16-19,25H,1-7,9-10,12-13H2,(H,22,26)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).