(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone

C21H19ClN4OS — CID 126516719

IUPAC(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)-c2cc(Cl)c4cccnc4c2NS3)CC1
InChIInChI=1S/C21H19ClN4OS/c1-25-7-9-26(10-8-25)21(27)13-4-5-18-15(11-13)16-12-17(22)14-3-2-6-23-19(14)20(16)24-28-18/h2-6,11-12,24H,7-10H2,1H3
InChIKeyHEOCWKULAIMDDY-UHFFFAOYSA-N
MW410.93 g/mol
LogP4.38
Rot. Bonds1

About (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone

(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 126516719) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID126516719
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)-c2cc(Cl)c4cccnc4c2NS3)CC1
InChIInChI=1S/C21H19ClN4OS/c1-25-7-9-26(10-8-25)21(27)13-4-5-18-15(11-13)16-12-17(22)14-3-2-6-23-19(14)20(16)24-28-18/h2-6,11-12,24H,7-10H2,1H3
InChIKeyHEOCWKULAIMDDY-UHFFFAOYSA-N
XLogP4.38
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 123509252
12-chloro-9-piperidin-1-yl-5H-quinolino[8,7-c][1,2]benzothiazine
CID 126516646
7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,7-naphthyridin-8-one
CID 134258777
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
CID 3464185
azetidin-1-yl-(5-chloroquinolin-8-yl)methanone
CID 166196760
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 67247043
N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide
CID 154703334
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
(5-chloroquinolin-8-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 37026329

Frequently Asked Questions

What is the IUPAC name of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone (CID 126516719) is (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)-c2cc(Cl)c4cccnc4c2NS3)CC1.
What is the InChIKey of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HEOCWKULAIMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-25-7-9-26(10-8-25)21(27)13-4-5-18-15(11-13)16-12-17(22)14-3-2-6-23-19(14)20(16)24-28-18/h2-6,11-12,24H,7-10H2,1H3.
What are the key properties of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone?
(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 410.93 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 126516719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).