methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate

C13H18N2O2S2 — CID 79654258

IUPACmethyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(Sc2nccs2)C1
InChIInChI=1S/C13H18N2O2S2/c1-17-11(16)13(15-9-2-3-9)5-4-10(8-13)19-12-14-6-7-18-12/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyZYTYDTGDFUKLIH-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.45
Rot. Bonds5

About methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate

methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate (PubChem CID 79654258) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
PubChem CID79654258
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Namemethyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(Sc2nccs2)C1
InChIInChI=1S/C13H18N2O2S2/c1-17-11(16)13(15-9-2-3-9)5-4-10(8-13)19-12-14-6-7-18-12/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyZYTYDTGDFUKLIH-UHFFFAOYSA-N
XLogP2.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate (CID 79654258) is methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate is COC(=O)C1(NC2CC2)CCC(Sc2nccs2)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate?
The InChIKey is ZYTYDTGDFUKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-17-11(16)13(15-9-2-3-9)5-4-10(8-13)19-12-14-6-7-18-12/h6-7,9-10,15H,2-5,8H2,1H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79654258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).