(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

C18H18ClN5O3S — CID 138460315

IUPAC(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ncccn1)C2)N1CCS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN5O3S/c19-13-2-3-14-15(8-13)28(26,27)7-6-24(14)17(25)23-11-18(12-23)9-22(10-18)16-20-4-1-5-21-16/h1-5,8H,6-7,9-12H2
InChIKeyKNRYAPBPLIIGHE-UHFFFAOYSA-N
MW419.89 g/mol
LogP1.67
Rot. Bonds1

About (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 138460315) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID138460315
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ncccn1)C2)N1CCS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN5O3S/c19-13-2-3-14-15(8-13)28(26,27)7-6-24(14)17(25)23-11-18(12-23)9-22(10-18)16-20-4-1-5-21-16/h1-5,8H,6-7,9-12H2
InChIKeyKNRYAPBPLIIGHE-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone with MolForge

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Related Compounds

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460370
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460458
(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460386
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699314
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699359
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(3-methoxypyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460611
[6-(5-bromopyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460288
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 23602666
bis[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 172686931
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 19023460
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 138460315) is (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is O=C(N1CC2(C1)CN(c1ncccn1)C2)N1CCS(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is KNRYAPBPLIIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c19-13-2-3-14-15(8-13)28(26,27)7-6-24(14)17(25)23-11-18(12-23)9-22(10-18)16-20-4-1-5-21-16/h1-5,8H,6-7,9-12H2.
What are the key properties of (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 419.89 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 138460315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).