2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide

C17H28N2O3S — CID 89078441

IUPAC2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
SMILESC=S(CC1CC1)C(C)(C)C(=O)Nc1cc(C(C)(C)COC)no1
InChIInChI=1S/C17H28N2O3S/c1-16(2,11-21-5)13-9-14(22-19-13)18-15(20)17(3,4)23(6)10-12-7-8-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,20)
InChIKeyURTWQSJTJINKDY-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.43
Rot. Bonds8

About 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide

2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide (PubChem CID 89078441) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
PubChem CID89078441
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
SMILESC=S(CC1CC1)C(C)(C)C(=O)Nc1cc(C(C)(C)COC)no1
InChIInChI=1S/C17H28N2O3S/c1-16(2,11-21-5)13-9-14(22-19-13)18-15(20)17(3,4)23(6)10-12-7-8-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,20)
InChIKeyURTWQSJTJINKDY-UHFFFAOYSA-N
XLogP3.43
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide?
The IUPAC name of 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide (CID 89078441) is 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide?
The canonical SMILES for 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide is C=S(CC1CC1)C(C)(C)C(=O)Nc1cc(C(C)(C)COC)no1.
What is the InChIKey of 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide?
The InChIKey is URTWQSJTJINKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-16(2,11-21-5)13-9-14(22-19-13)18-15(20)17(3,4)23(6)10-12-7-8-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,20).
What are the key properties of 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide?
2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide has a molecular weight of 340.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(methylidene)-λ4-sulfanyl]-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 89078441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).