N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide

C13H25N3O2S — CID 62469340

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCC1CCCO
InChIInChI=1S/C13H25N3O2S/c1-15(8-6-12(14)19)13(18)10-16-7-2-4-11(16)5-3-9-17/h11,17H,2-10H2,1H3,(H2,14,19)
InChIKeyAZKWYVUBMCPNIR-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.36
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 62469340) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID62469340
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCC1CCCO
InChIInChI=1S/C13H25N3O2S/c1-15(8-6-12(14)19)13(18)10-16-7-2-4-11(16)5-3-9-17/h11,17H,2-10H2,1H3,(H2,14,19)
InChIKeyAZKWYVUBMCPNIR-UHFFFAOYSA-N
XLogP0.36
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 43290617
N-(3-amino-3-sulfanylidenepropyl)-2-(2,3-dimethylpiperidin-1-yl)-N-methylacetamide
CID 62123382
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
CID 65320420
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 62466919
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 62467967
N-[(2-fluorophenyl)methyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110918997
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 62467825
N-[(5-chlorothiophen-2-yl)methyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 62467093
N-(cyclopenten-1-yl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 55076318
3-(1-ethylpyrrolidin-2-yl)propan-1-ol
CID 62467784
N-(2-acetamidoethyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 55076268
N-(3-amino-3-sulfanylidenepropyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43290470

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide (CID 62469340) is N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide is CN(CCC(N)=S)C(=O)CN1CCCC1CCCO.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is AZKWYVUBMCPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-15(8-6-12(14)19)13(18)10-16-7-2-4-11(16)5-3-9-17/h11,17H,2-10H2,1H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 287.43 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 62469340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).