(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C17H27N3OS2 — CID 141078152

IUPAC(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCC2CCCCC2)N1CCSc1nccs1
InChIInChI=1S/C17H27N3OS2/c21-16-7-6-15(13-18-12-14-4-2-1-3-5-14)20(16)9-11-23-17-19-8-10-22-17/h8,10,14-15,18H,1-7,9,11-13H2/t15-/m1/s1
InChIKeyZDNUXQLDIAHNMD-OAHLLOKOSA-N
MW353.56 g/mol
LogP3.40
Rot. Bonds8

About (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078152) has the molecular formula C17H27N3OS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078152
Molecular FormulaC17H27N3OS2
Molecular Weight353.56 g/mol
Exact Mass353.16
IUPAC Name(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCC2CCCCC2)N1CCSc1nccs1
InChIInChI=1S/C17H27N3OS2/c21-16-7-6-15(13-18-12-14-4-2-1-3-5-14)20(16)9-11-23-17-19-8-10-22-17/h8,10,14-15,18H,1-7,9,11-13H2/t15-/m1/s1
InChIKeyZDNUXQLDIAHNMD-OAHLLOKOSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
CID 10863550
(2R)-2-amino-2-cyclohexyl-1-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70685028
(2R)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70687196
Cyclohexyl-[4-[1-(1,3-thiazol-2-yl)ethylamino]piperidin-1-yl]methanone
CID 84595435
Cyclopentyl-[4-[2-[1-(1,3-thiazol-2-yl)ethylamino]ethyl]piperazin-1-yl]methanone
CID 84595438
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375552
1-(2-Methoxyethyl)-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one
CID 97397424
N-[[1-(cyclohexylmethyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide
CID 110234598
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118745116
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118745118
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118746773

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078152) is (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CNCC2CCCCC2)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is ZDNUXQLDIAHNMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3OS2/c21-16-7-6-15(13-18-12-14-4-2-1-3-5-14)20(16)9-11-23-17-19-8-10-22-17/h8,10,14-15,18H,1-7,9,11-13H2/t15-/m1/s1.
What are the key properties of (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 353.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(cyclohexylmethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).