tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate

C17H25N3O4S — CID 59144140

IUPACtert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
SMILESCN(CCCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)18(4)8-5-9-19-10-11-25-15-12-13(20(22)23)6-7-14(15)19/h6-7,12H,5,8-11H2,1-4H3
InChIKeyGLIRHTZHORJFST-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate

tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate (PubChem CID 59144140) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
PubChem CID59144140
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nametert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
SMILESCN(CCCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)18(4)8-5-9-19-10-11-25-15-12-13(20(22)23)6-7-14(15)19/h6-7,12H,5,8-11H2,1-4H3
InChIKeyGLIRHTZHORJFST-UHFFFAOYSA-N
XLogP3.76
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate (CID 59144140) is tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate is CN(CCCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate?
The InChIKey is GLIRHTZHORJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-17(2,3)24-16(21)18(4)8-5-9-19-10-11-25-15-12-13(20(22)23)6-7-14(15)19/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate?
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate has a molecular weight of 367.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate is sourced from PubChem (CID 59144140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).