N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide

C23H19NO4S — CID 46646361

IUPACN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C23H19NO4S/c25-21(20-8-5-13-29-20)16-6-1-2-7-17(16)22(26)24-15-9-10-18-19(14-15)28-23(27-18)11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,24,26)
InChIKeyKNLLSUCIWHKCIS-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.27
Rot. Bonds4

About N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide

N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide (PubChem CID 46646361) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide.

Molecular Properties

Compound NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
PubChem CID46646361
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C23H19NO4S/c25-21(20-8-5-13-29-20)16-6-1-2-7-17(16)22(26)24-15-9-10-18-19(14-15)28-23(27-18)11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,24,26)
InChIKeyKNLLSUCIWHKCIS-UHFFFAOYSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
N-(3-fluorophenyl)-2-(thiophene-2-carbonyl)benzamide
CID 36678143
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
2-(2-methoxyethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 55997077
N-(3,4-dimethoxyphenyl)-2-(thiophene-2-carbonyl)benzamide
CID 37345483
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310

Frequently Asked Questions

What is the IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide?
The IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide (CID 46646361) is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide.
What is the SMILES notation for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide?
The canonical SMILES for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide?
The InChIKey is KNLLSUCIWHKCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-21(20-8-5-13-29-20)16-6-1-2-7-17(16)22(26)24-15-9-10-18-19(14-15)28-23(27-18)11-3-4-12-23/h1-2,5-10,13-14H,3-4,11-12H2,(H,24,26).
What are the key properties of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide?
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide is sourced from PubChem (CID 46646361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).