methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate

C13H22N2O2S2 — CID 64703303

IUPACmethyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
SMILESCCCNC(C)(CC(C)Sc1nccs1)C(=O)OC
InChIInChI=1S/C13H22N2O2S2/c1-5-6-15-13(3,11(16)17-4)9-10(2)19-12-14-7-8-18-12/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyDRNFVAGSOSJIQN-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.95
Rot. Bonds8

About methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate

methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate (PubChem CID 64703303) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
PubChem CID64703303
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Namemethyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
SMILESCCCNC(C)(CC(C)Sc1nccs1)C(=O)OC
InChIInChI=1S/C13H22N2O2S2/c1-5-6-15-13(3,11(16)17-4)9-10(2)19-12-14-7-8-18-12/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyDRNFVAGSOSJIQN-UHFFFAOYSA-N
XLogP2.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.95
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 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate?
The IUPAC name of methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate (CID 64703303) is methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate is CCCNC(C)(CC(C)Sc1nccs1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate?
The InChIKey is DRNFVAGSOSJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-5-6-15-13(3,11(16)17-4)9-10(2)19-12-14-7-8-18-12/h7-8,10,15H,5-6,9H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate?
methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate has a molecular weight of 302.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate is sourced from PubChem (CID 64703303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).