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

C21H31N3O3S — CID 110197278

IUPAC(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H31N3O3S/c25-17-13-18(20(26)22-15-5-2-1-3-6-15)24(14-17)16-8-10-23(11-9-16)21(27)19-7-4-12-28-19/h4,7,12,15-18,25H,1-3,5-6,8-11,13-14H2,(H,22,26)/t17-,18+/m1/s1
InChIKeyHAHZVTWNZGXCCN-MSOLQXFVSA-N
MW405.56 g/mol
LogP2.24
Rot. Bonds4

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

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197278) 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-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197278
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H31N3O3S/c25-17-13-18(20(26)22-15-5-2-1-3-6-15)24(14-17)16-8-10-23(11-9-16)21(27)19-7-4-12-28-19/h4,7,12,15-18,25H,1-3,5-6,8-11,13-14H2,(H,22,26)/t17-,18+/m1/s1
InChIKeyHAHZVTWNZGXCCN-MSOLQXFVSA-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-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197278) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is HAHZVTWNZGXCCN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-17-13-18(20(26)22-15-5-2-1-3-6-15)24(14-17)16-8-10-23(11-9-16)21(27)19-7-4-12-28-19/h4,7,12,15-18,25H,1-3,5-6,8-11,13-14H2,(H,22,26)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(thiophene-2-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-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).