1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

C13H20N2O2S2 — CID 62371849

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCC(CO)C2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-12(9-19-10)8-18-5-3-13(17)15-4-2-11(6-15)7-16/h9,11,16H,2-8H2,1H3
InChIKeyDJZNWYNDYXDITD-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.92
Rot. Bonds6

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (PubChem CID 62371849) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
PubChem CID62371849
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCC(CO)C2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-12(9-19-10)8-18-5-3-13(17)15-4-2-11(6-15)7-16/h9,11,16H,2-8H2,1H3
InChIKeyDJZNWYNDYXDITD-UHFFFAOYSA-N
XLogP1.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
1-[2-(hydroxymethyl)morpholin-4-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 81208290
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867
(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 61153698
(2R,4R)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 79000619
1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
[1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidin-3-yl]methanol
CID 103880843
1-(4-methoxypiperidin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 71931491

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (CID 62371849) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is Cc1nc(CSCCC(=O)N2CCC(CO)C2)cs1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The InChIKey is DJZNWYNDYXDITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-14-12(9-19-10)8-18-5-3-13(17)15-4-2-11(6-15)7-16/h9,11,16H,2-8H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one has a molecular weight of 300.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 62371849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).