N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide

C20H19N3O4S — CID 4007991

IUPACN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ncc(Cc3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(2)27-17-8-6-15(7-9-17)19(24)22-20-21-12-18(28-20)11-14-4-3-5-16(10-14)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)
InChIKeyXMUHBSJKQUHUNE-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.68
Rot. Bonds7

About N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 4007991) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID4007991
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ncc(Cc3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13(2)27-17-8-6-15(7-9-17)19(24)22-20-21-12-18(28-20)11-14-4-3-5-16(10-14)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)
InChIKeyXMUHBSJKQUHUNE-UHFFFAOYSA-N
XLogP4.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.68
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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Related Compounds

N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 3685021
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-phenoxybenzamide
CID 16651563
1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 23933123
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-methylphenoxy)benzamide
CID 16651082
N-(5-benzyl-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 37035111
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
4-bromo-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 2130333
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
N-(5-benzyl-1,3-thiazol-2-yl)-3,5-dimethoxybenzamide
CID 52896563
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 1113549

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide (CID 4007991) is N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ncc(Cc3cccc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is XMUHBSJKQUHUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13(2)27-17-8-6-15(7-9-17)19(24)22-20-21-12-18(28-20)11-14-4-3-5-16(10-14)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24).
What are the key properties of N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 397.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4007991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).