4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

C21H17N3O3S — CID 68861932

IUPAC4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCNC2)c2ccnc(C(=O)C3(c4nc5ccccc5s4)CC3)c21
InChIInChI=1S/C21H17N3O3S/c25-17(20(6-7-20)19-24-13-3-1-2-4-14(13)28-19)16-15-12(5-9-23-16)21(27-18(15)26)8-10-22-11-21/h1-5,9,22H,6-8,10-11H2
InChIKeyPWZZVKLVDYOVMN-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.96
Rot. Bonds3

About 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (PubChem CID 68861932) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
PubChem CID68861932
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCNC2)c2ccnc(C(=O)C3(c4nc5ccccc5s4)CC3)c21
InChIInChI=1S/C21H17N3O3S/c25-17(20(6-7-20)19-24-13-3-1-2-4-14(13)28-19)16-15-12(5-9-23-16)21(27-18(15)26)8-10-22-11-21/h1-5,9,22H,6-8,10-11H2
InChIKeyPWZZVKLVDYOVMN-UHFFFAOYSA-N
XLogP2.96
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one
CID 66662367
7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91055608
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
(3R)-7-(4-phenoxybenzoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91311461
7-[1-[4-(pyrrolidine-1-carbonyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91368224
3-(1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72881914
2-(1,3-benzothiazol-2-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569488
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
1-(1,3-benzothiazol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66684950
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
2-(2,7-diazaspiro[4.4]nonan-2-yl)-1,3-benzothiazole
CID 112740355

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (CID 68861932) is 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The canonical SMILES for 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is O=C1OC2(CCNC2)c2ccnc(C(=O)C3(c4nc5ccccc5s4)CC3)c21.
What is the InChIKey of 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The InChIKey is PWZZVKLVDYOVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-17(20(6-7-20)19-24-13-3-1-2-4-14(13)28-19)16-15-12(5-9-23-16)21(27-18(15)26)8-10-22-11-21/h1-5,9,22H,6-8,10-11H2.
What are the key properties of 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one has a molecular weight of 391.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is sourced from PubChem (CID 68861932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).