4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide

C16H17N3O3S — CID 17412093

IUPAC4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C16H17N3O3S/c1-2-11-14(23-19-18-11)15(20)17-10-5-6-12-13(9-10)22-16(21-12)7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,20)
InChIKeyMSUYJKAROMRSCQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.39
Rot. Bonds3

About 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide

4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide (PubChem CID 17412093) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide
PubChem CID17412093
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C16H17N3O3S/c1-2-11-14(23-19-18-11)15(20)17-10-5-6-12-13(9-10)22-16(21-12)7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,20)
InChIKeyMSUYJKAROMRSCQ-UHFFFAOYSA-N
XLogP3.39
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-ethylthiadiazole-5-carboxylate
CID 8536128
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylthiadiazole-5-carboxamide
CID 46521837
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
N-(3-amino-4-ethylphenyl)-4-ethylthiadiazole-5-carboxamide
CID 65205872
2-ethyl-4,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 43044266
N-(3-acetamidophenyl)-4-ethylthiadiazole-5-carboxamide
CID 46522307
4-ethyl-N-(3-ethylphenyl)thiadiazole-5-carboxamide
CID 9192445
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1-benzothiophene-2-carboxamide
CID 9438065
4-ethyl-N-[3-(hydroxymethyl)phenyl]thiadiazole-5-carboxamide
CID 60693400
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
4-ethyl-N-[4-(methylcarbamoyl)phenyl]thiadiazole-5-carboxamide
CID 30911801
N-(3-amino-4-methoxyphenyl)-4-ethylthiadiazole-5-carboxamide
CID 65210172

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide (CID 17412093) is 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide?
The InChIKey is MSUYJKAROMRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-2-11-14(23-19-18-11)15(20)17-10-5-6-12-13(9-10)22-16(21-12)7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,20).
What are the key properties of 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide?
4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 17412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).