6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C23H24ClN3O5S — CID 55954459

IUPAC6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CC3Sc4ccc(Cl)cc4NC3=O)CC2)c(OC)c1
InChIInChI=1S/C23H24ClN3O5S/c1-31-15-4-5-16(18(12-15)32-2)23(30)27-9-7-26(8-10-27)21(28)13-20-22(29)25-17-11-14(24)3-6-19(17)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,29)
InChIKeyORNZVGYCKOCTAL-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.14
Rot. Bonds5

About 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 55954459) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID55954459
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CC3Sc4ccc(Cl)cc4NC3=O)CC2)c(OC)c1
InChIInChI=1S/C23H24ClN3O5S/c1-31-15-4-5-16(18(12-15)32-2)23(30)27-9-7-26(8-10-27)21(28)13-20-22(29)25-17-11-14(24)3-6-19(17)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,29)
InChIKeyORNZVGYCKOCTAL-UHFFFAOYSA-N
XLogP3.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 31882203
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
CID 166219259
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55518521
(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 99808424
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25349709
(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145780

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 55954459) is 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is COc1ccc(C(=O)N2CCN(C(=O)CC3Sc4ccc(Cl)cc4NC3=O)CC2)c(OC)c1.
What is the InChIKey of 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ORNZVGYCKOCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-31-15-4-5-16(18(12-15)32-2)23(30)27-9-7-26(8-10-27)21(28)13-20-22(29)25-17-11-14(24)3-6-19(17)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,29).
What are the key properties of 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 489.98 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 55954459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).