2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C17H21N5O3S — CID 18099145

IUPAC2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C17H21N5O3S/c1-11(2)22-16(19-20-21-22)26-10-15(23)18-12-5-6-13-14(9-12)25-17(24-13)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,23)
InChIKeyWPSUHXKWNHYYMD-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.03
Rot. Bonds5

About 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 18099145) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound Name2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID18099145
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C17H21N5O3S/c1-11(2)22-16(19-20-21-22)26-10-15(23)18-12-5-6-13-14(9-12)25-17(24-13)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,23)
InChIKeyWPSUHXKWNHYYMD-UHFFFAOYSA-N
XLogP3.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7660555
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 30932306
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 33450357
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 27136128
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795355
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2529885
3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764858
N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 17413017
2-(5-hydroxy-2-pyridinyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 167919075

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 18099145) is 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is WPSUHXKWNHYYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11(2)22-16(19-20-21-22)26-10-15(23)18-12-5-6-13-14(9-12)25-17(24-13)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,23).
What are the key properties of 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 375.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 18099145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).