4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine

C15H21N3O2S — CID 59144083

IUPAC4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
SMILESCN1CCCC1CCN1CCSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H21N3O2S/c1-16-7-2-3-12(16)6-8-17-9-10-21-15-11-13(18(19)20)4-5-14(15)17/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyFOYAERVZZJTVOQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.99
Rot. Bonds4

About 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine

4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine (PubChem CID 59144083) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
PubChem CID59144083
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
SMILESCN1CCCC1CCN1CCSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H21N3O2S/c1-16-7-2-3-12(16)6-8-17-9-10-21-15-11-13(18(19)20)4-5-14(15)17/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyFOYAERVZZJTVOQ-UHFFFAOYSA-N
XLogP2.99
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
CID 141393691
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
CID 174735074
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8591987
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine (CID 59144083) is 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine is CN1CCCC1CCN1CCSc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine?
The InChIKey is FOYAERVZZJTVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-16-7-2-3-12(16)6-8-17-9-10-21-15-11-13(18(19)20)4-5-14(15)17/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine?
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine has a molecular weight of 307.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 59144083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).