2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C19H24N4O3S2 — CID 30932306

IUPAC2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)CNc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)s1
InChIInChI=1S/C19H24N4O3S2/c1-12(2)10-20-17-22-23-18(28-17)27-11-16(24)21-13-5-6-14-15(9-13)26-19(25-14)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,20,22)(H,21,24)
InChIKeySTLNUOFACMOEJQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.38
Rot. Bonds7

About 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 30932306) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID30932306
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)CNc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)s1
InChIInChI=1S/C19H24N4O3S2/c1-12(2)10-20-17-22-23-18(28-17)27-11-16(24)21-13-5-6-14-15(9-13)26-19(25-14)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,20,22)(H,21,24)
InChIKeySTLNUOFACMOEJQ-UHFFFAOYSA-N
XLogP4.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 18099145
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7660555
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2399966
N-[(3,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475840
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 9379650
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-(4-acetamidophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516322
N-ethyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27987886
N-acetyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379661
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51956995

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 30932306) is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is CC(C)CNc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)s1.
What is the InChIKey of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is STLNUOFACMOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-12(2)10-20-17-22-23-18(28-17)27-11-16(24)21-13-5-6-14-15(9-13)26-19(25-14)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 420.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 30932306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).