(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

C16H17N3O3S2 — CID 51956995

IUPAC(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nncs1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C16H17N3O3S2/c1-10(24-15-19-17-9-23-15)14(20)18-11-4-5-12-13(8-11)22-16(21-12)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyBHDMFWMHPSWYRF-JTQLQIEISA-N
MW363.46 g/mol
LogP3.70
Rot. Bonds4

About (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (PubChem CID 51956995) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
PubChem CID51956995
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nncs1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C16H17N3O3S2/c1-10(24-15-19-17-9-23-15)14(20)18-11-4-5-12-13(8-11)22-16(21-12)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyBHDMFWMHPSWYRF-JTQLQIEISA-N
XLogP3.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
(2R)-N-(3-sulfamoylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935752
N-propan-2-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51184249
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 30932306
2-methyl-N-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoyl]phenyl]propanamide
CID 17442157
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
(2S)-N-(2,6-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935996
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764855
N-(2-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51141818

Frequently Asked Questions

What is the IUPAC name of (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (CID 51956995) is (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is C[C@H](Sc1nncs1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The InChIKey is BHDMFWMHPSWYRF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-10(24-15-19-17-9-23-15)14(20)18-11-4-5-12-13(8-11)22-16(21-12)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide has a molecular weight of 363.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 51956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).