N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide

C18H21N5O4S — CID 118987606

IUPACN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide
SMILESO=C(CN1CNC2CCCCC2C1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H21N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h5-7,12-13,20H,1-4,8-10H2,(H,19,24)
InChIKeyOHZUWIQRBANXDL-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.77
Rot. Bonds5

About N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide

N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide (PubChem CID 118987606) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide
PubChem CID118987606
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide
SMILESO=C(CN1CNC2CCCCC2C1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H21N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h5-7,12-13,20H,1-4,8-10H2,(H,19,24)
InChIKeyOHZUWIQRBANXDL-UHFFFAOYSA-N
XLogP1.77
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide?
The IUPAC name of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide (CID 118987606) is N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide is O=C(CN1CNC2CCCCC2C1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide?
The InChIKey is OHZUWIQRBANXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h5-7,12-13,20H,1-4,8-10H2,(H,19,24).
What are the key properties of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide?
N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 118987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).