(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C19H27N3O2S — CID 97280398

IUPAC(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCSC1CCCCC1)[C@@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C19H27N3O2S/c23-18-11-16(14-22(18)13-15-5-4-8-20-12-15)19(24)21-9-10-25-17-6-2-1-3-7-17/h4-5,8,12,16-17H,1-3,6-7,9-11,13-14H2,(H,21,24)/t16-/m1/s1
InChIKeyIJWHTRHYWBACSX-MRXNPFEDSA-N
MW361.51 g/mol
LogP2.61
Rot. Bonds7

About (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97280398) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID97280398
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCSC1CCCCC1)[C@@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C19H27N3O2S/c23-18-11-16(14-22(18)13-15-5-4-8-20-12-15)19(24)21-9-10-25-17-6-2-1-3-7-17/h4-5,8,12,16-17H,1-3,6-7,9-11,13-14H2,(H,21,24)/t16-/m1/s1
InChIKeyIJWHTRHYWBACSX-MRXNPFEDSA-N
XLogP2.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74237202
(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
CID 97198277
(3S)-5-oxo-N-(2-pyrazol-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28786699
N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72864326
(3R)-N-[2-(N-methylanilino)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97279150
N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72860084
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72886612
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97275885
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756
(3S)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97196138

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 97280398) is (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCCSC1CCCCC1)[C@@H]1CC(=O)N(Cc2cccnc2)C1.
What is the InChIKey of (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is IJWHTRHYWBACSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O2S/c23-18-11-16(14-22(18)13-15-5-4-8-20-12-15)19(24)21-9-10-25-17-6-2-1-3-7-17/h4-5,8,12,16-17H,1-3,6-7,9-11,13-14H2,(H,21,24)/t16-/m1/s1.
What are the key properties of (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97280398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).