6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C19H25Cl2N3O2S — CID 119622186

IUPAC6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H24ClN3O2S.ClH/c20-13-3-4-16-15(9-13)22-19(25)17(26-16)10-18(24)23-7-5-14(6-8-23)21-11-12-1-2-12;/h3-4,9,12,14,17,21H,1-2,5-8,10-11H2,(H,22,25);1H
InChIKeyCDYJJFNHAGAXQA-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.56
Rot. Bonds5

About 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride

6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 119622186) has the molecular formula C19H25Cl2N3O2S and a molecular weight of 430.40 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID119622186
Molecular FormulaC19H25Cl2N3O2S
Molecular Weight430.40 g/mol
Exact Mass429.10
IUPAC Name6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H24ClN3O2S.ClH/c20-13-3-4-16-15(9-13)22-19(25)17(26-16)10-18(24)23-7-5-14(6-8-23)21-11-12-1-2-12;/h3-4,9,12,14,17,21H,1-2,5-8,10-11H2,(H,22,25);1H
InChIKeyCDYJJFNHAGAXQA-UHFFFAOYSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride with MolForge

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Related Compounds

2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
(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-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 102557325
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
CID 166219259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 119622186) is 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is Cl.O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is CDYJJFNHAGAXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S.ClH/c20-13-3-4-16-15(9-13)22-19(25)17(26-16)10-18(24)23-7-5-14(6-8-23)21-11-12-1-2-12;/h3-4,9,12,14,17,21H,1-2,5-8,10-11H2,(H,22,25);1H.
What are the key properties of 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 430.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 119622186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).