(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C23H21N5O2S — CID 58551530

IUPAC(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C23H21N5O2S/c1-27-20-15-4-2-3-5-18(15)30-23(16(20)13-25-27)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)26-17/h2-7,12-13H,8-11H2,1H3,(H2,24,26)
InChIKeyDQGXCRKVLGCEEU-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.80
Rot. Bonds1

About (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551530) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551530
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C23H21N5O2S/c1-27-20-15-4-2-3-5-18(15)30-23(16(20)13-25-27)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)26-17/h2-7,12-13H,8-11H2,1H3,(H2,24,26)
InChIKeyDQGXCRKVLGCEEU-UHFFFAOYSA-N
XLogP3.80
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 163763263
(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551201
(3-methoxy-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670653
(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550915
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-propan-2-yloxybenzonitrile
CID 58551266
[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551009
(5-fluoro-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551738
(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551437
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 140621760

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551530) is (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is DQGXCRKVLGCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-27-20-15-4-2-3-5-18(15)30-23(16(20)13-25-27)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)26-17/h2-7,12-13H,8-11H2,1H3,(H2,24,26).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 431.52 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).