N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide

C17H21N3O3S2 — CID 174488700

IUPACN'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide
SMILESCc1ccc(N(C(=O)C(N)=O)c2nc(S)c(C)s2)c(OCC(C)C)c1
InChIInChI=1S/C17H21N3O3S2/c1-9(2)8-23-13-7-10(3)5-6-12(13)20(16(22)14(18)21)17-19-15(24)11(4)25-17/h5-7,9,24H,8H2,1-4H3,(H2,18,21)
InChIKeyUKFQLAOLVHZWBT-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.23
Rot. Bonds5

About N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide

N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide (PubChem CID 174488700) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide
PubChem CID174488700
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide
SMILESCc1ccc(N(C(=O)C(N)=O)c2nc(S)c(C)s2)c(OCC(C)C)c1
InChIInChI=1S/C17H21N3O3S2/c1-9(2)8-23-13-7-10(3)5-6-12(13)20(16(22)14(18)21)17-19-15(24)11(4)25-17/h5-7,9,24H,8H2,1-4H3,(H2,18,21)
InChIKeyUKFQLAOLVHZWBT-UHFFFAOYSA-N
XLogP3.23
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide?
The IUPAC name of N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide (CID 174488700) is N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide.
What is the SMILES notation for N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide?
The canonical SMILES for N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide is Cc1ccc(N(C(=O)C(N)=O)c2nc(S)c(C)s2)c(OCC(C)C)c1.
What is the InChIKey of N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide?
The InChIKey is UKFQLAOLVHZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-9(2)8-23-13-7-10(3)5-6-12(13)20(16(22)14(18)21)17-19-15(24)11(4)25-17/h5-7,9,24H,8H2,1-4H3,(H2,18,21).
What are the key properties of N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide?
N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide has a molecular weight of 379.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-2-(2-methylpropoxy)phenyl]-N'-(5-methyl-4-sulfanyl-1,3-thiazol-2-yl)oxamide is sourced from PubChem (CID 174488700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).