3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide

C18H21N3O3S — CID 91835698

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NCc1n[nH]c2c1CCC2
InChIInChI=1S/C18H21N3O3S/c22-18(19-11-15-13-2-1-3-14(13)20-21-15)6-9-25-12-4-5-16-17(10-12)24-8-7-23-16/h4-5,10H,1-3,6-9,11H2,(H,19,22)(H,20,21)
InChIKeyLPUXPMFFYRIISO-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.47
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide (PubChem CID 91835698) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide
PubChem CID91835698
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NCc1n[nH]c2c1CCC2
InChIInChI=1S/C18H21N3O3S/c22-18(19-11-15-13-2-1-3-14(13)20-21-15)6-9-25-12-4-5-16-17(10-12)24-8-7-23-16/h4-5,10H,1-3,6-9,11H2,(H,19,22)(H,20,21)
InChIKeyLPUXPMFFYRIISO-UHFFFAOYSA-N
XLogP2.47
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 50953496
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91798352
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 72927177
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide (CID 91835698) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide is O=C(CCSc1ccc2c(c1)OCCO2)NCc1n[nH]c2c1CCC2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide?
The InChIKey is LPUXPMFFYRIISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(19-11-15-13-2-1-3-14(13)20-21-15)6-9-25-12-4-5-16-17(10-12)24-8-7-23-16/h4-5,10H,1-3,6-9,11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide has a molecular weight of 359.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide is sourced from PubChem (CID 91835698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).