1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C22H25N5O3S — CID 44519831

IUPAC1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4snc(N)c4c3)CC1)O2
InChIInChI=1S/C22H25N5O3S/c1-21(2,3)27-12-16-18(24-27)15(28)11-22(30-16)6-8-26(9-7-22)20(29)13-4-5-17-14(10-13)19(23)25-31-17/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,25)
InChIKeyXUUWVZMOPHWZCJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.47
Rot. Bonds1

About 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 44519831) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID44519831
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4snc(N)c4c3)CC1)O2
InChIInChI=1S/C22H25N5O3S/c1-21(2,3)27-12-16-18(24-27)15(28)11-22(30-16)6-8-26(9-7-22)20(29)13-4-5-17-14(10-13)19(23)25-31-17/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,25)
InChIKeyXUUWVZMOPHWZCJ-UHFFFAOYSA-N
XLogP3.47
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519836
2-tert-butyl-1'-(2-methylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664274
5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-cyclopropyl-1H-indazole-3-carboxamide
CID 70674017
5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide
CID 70673648
1'-(7-methoxy-2-methyl-1,3-benzoxazole-5-carbonyl)-2-propan-2-ylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519833
6-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69076705
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
2-tert-butyl-1'-[1-(dimethylamino)isoquinoline-7-carbonyl]spiro[4,5-dihydroindazole-6,4'-piperidine]-7-one
CID 67491452
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
6,7-dimethyl-1'-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69072990
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166

Frequently Asked Questions

What is the IUPAC name of 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 44519831) is 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4snc(N)c4c3)CC1)O2.
What is the InChIKey of 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is XUUWVZMOPHWZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-21(2,3)27-12-16-18(24-27)15(28)11-22(30-16)6-8-26(9-7-22)20(29)13-4-5-17-14(10-13)19(23)25-31-17/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,25).
What are the key properties of 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 439.54 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 44519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).