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

C22H33N3O3S — CID 110197283

IUPAC(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1ccsc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H33N3O3S/c1-15-9-12-29-20(15)22(28)24-10-7-17(8-11-24)25-14-18(26)13-19(25)21(27)23-16-5-3-2-4-6-16/h9,12,16-19,26H,2-8,10-11,13-14H2,1H3,(H,23,27)/t18-,19+/m1/s1
InChIKeyVNMPSFCLBBWQDH-MOPGFXCFSA-N
MW419.59 g/mol
LogP2.55
Rot. Bonds4

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

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197283) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197283
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1ccsc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H33N3O3S/c1-15-9-12-29-20(15)22(28)24-10-7-17(8-11-24)25-14-18(26)13-19(25)21(27)23-16-5-3-2-4-6-16/h9,12,16-19,26H,2-8,10-11,13-14H2,1H3,(H,23,27)/t18-,19+/m1/s1
InChIKeyVNMPSFCLBBWQDH-MOPGFXCFSA-N
XLogP2.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.55
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-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197283) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is Cc1ccsc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1.
What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is VNMPSFCLBBWQDH-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-15-9-12-29-20(15)22(28)24-10-7-17(8-11-24)25-14-18(26)13-19(25)21(27)23-16-5-3-2-4-6-16/h9,12,16-19,26H,2-8,10-11,13-14H2,1H3,(H,23,27)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 2.55, 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-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).