N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C22H20N4O6S — CID 108730891

IUPACN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(=O)NC1CCOc2ccc(-c3csc(NC(=O)COc4ccc([N+](=O)[O-])cc4)n3)cc21
InChIInChI=1S/C22H20N4O6S/c1-13(27)23-18-8-9-31-20-7-2-14(10-17(18)20)19-12-33-22(24-19)25-21(28)11-32-16-5-3-15(4-6-16)26(29)30/h2-7,10,12,18H,8-9,11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyBPEUWICTEWBUBI-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.70
Rot. Bonds7

About N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 108730891) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID108730891
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(=O)NC1CCOc2ccc(-c3csc(NC(=O)COc4ccc([N+](=O)[O-])cc4)n3)cc21
InChIInChI=1S/C22H20N4O6S/c1-13(27)23-18-8-9-31-20-7-2-14(10-17(18)20)19-12-33-22(24-19)25-21(28)11-32-16-5-3-15(4-6-16)26(29)30/h2-7,10,12,18H,8-9,11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyBPEUWICTEWBUBI-UHFFFAOYSA-N
XLogP3.70
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 108730892
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 108730842
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]butanamide
CID 108730853
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108730865
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide
CID 108754425
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)propanamide
CID 108730868
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenoxy)propanamide
CID 108811014
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754392
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloropropanamide
CID 108730854
N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781116
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108754442
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 108754399

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 108730891) is N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is CC(=O)NC1CCOc2ccc(-c3csc(NC(=O)COc4ccc([N+](=O)[O-])cc4)n3)cc21.
What is the InChIKey of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is BPEUWICTEWBUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-13(27)23-18-8-9-31-20-7-2-14(10-17(18)20)19-12-33-22(24-19)25-21(28)11-32-16-5-3-15(4-6-16)26(29)30/h2-7,10,12,18H,8-9,11H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 468.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 108730891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).