N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C21H26N4O4S — CID 18578567

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2
InChIInChI=1S/C21H26N4O4S/c1-24(2)8-9-25-16-5-3-4-15(16)20(23-21(25)27)30-13-19(26)22-14-6-7-17-18(12-14)29-11-10-28-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,22,26)
InChIKeyNVVCZKDCTQTJRI-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.80
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578567) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578567
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2
InChIInChI=1S/C21H26N4O4S/c1-24(2)8-9-25-16-5-3-4-15(16)20(23-21(25)27)30-13-19(26)22-14-6-7-17-18(12-14)29-11-10-28-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,22,26)
InChIKeyNVVCZKDCTQTJRI-UHFFFAOYSA-N
XLogP1.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578567) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is NVVCZKDCTQTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-24(2)8-9-25-16-5-3-4-15(16)20(23-21(25)27)30-13-19(26)22-14-6-7-17-18(12-14)29-11-10-28-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).