N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide

C19H23N5O4S — CID 86881423

IUPACN-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1csc(N2CCCNC2=O)n1
InChIInChI=1S/C19H23N5O4S/c1-13(2)23(11-14-4-6-16(7-5-14)24(27)28)17(25)10-15-12-29-19(21-15)22-9-3-8-20-18(22)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,26)
InChIKeyAQUGGOAVYOEYBT-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.95
Rot. Bonds7

About N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide

N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide (PubChem CID 86881423) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
PubChem CID86881423
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC NameN-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1csc(N2CCCNC2=O)n1
InChIInChI=1S/C19H23N5O4S/c1-13(2)23(11-14-4-6-16(7-5-14)24(27)28)17(25)10-15-12-29-19(21-15)22-9-3-8-20-18(22)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,26)
InChIKeyAQUGGOAVYOEYBT-UHFFFAOYSA-N
XLogP2.95
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide (CID 86881423) is N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide is CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1csc(N2CCCNC2=O)n1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide?
The InChIKey is AQUGGOAVYOEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-13(2)23(11-14-4-6-16(7-5-14)24(27)28)17(25)10-15-12-29-19(21-15)22-9-3-8-20-18(22)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,26).
What are the key properties of N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide?
N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide has a molecular weight of 417.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86881423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).