N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C19H25N3O5S — CID 171647343

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)N(CCO)C2CCCC12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25N3O5S/c23-7-6-22-14-3-1-2-13(14)18(21-19(22)25)28-10-17(24)20-9-12-4-5-15-16(8-12)27-11-26-15/h4-5,8,13-14,18,23H,1-3,6-7,9-11H2,(H,20,24)(H,21,25)
InChIKeyPNTHKUMFJHKTFF-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.28
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 171647343) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID171647343
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)N(CCO)C2CCCC12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25N3O5S/c23-7-6-22-14-3-1-2-13(14)18(21-19(22)25)28-10-17(24)20-9-12-4-5-15-16(8-12)27-11-26-15/h4-5,8,13-14,18,23H,1-3,6-7,9-11H2,(H,20,24)(H,21,25)
InChIKeyPNTHKUMFJHKTFF-UHFFFAOYSA-N
XLogP1.28
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
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CID 71821970
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7043089
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74754451
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CID 2125664
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800513
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 171647343) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSC1NC(=O)N(CCO)C2CCCC12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is PNTHKUMFJHKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c23-7-6-22-14-3-1-2-13(14)18(21-19(22)25)28-10-17(24)20-9-12-4-5-15-16(8-12)27-11-26-15/h4-5,8,13-14,18,23H,1-3,6-7,9-11H2,(H,20,24)(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 407.49 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 171647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).