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

C21H26N4O4S — CID 18578609

IUPACN-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2
InChIInChI=1S/C21H26N4O4S/c1-24(2)9-4-10-25-16-6-3-5-15(16)20(23-21(25)27)30-12-19(26)22-14-7-8-17-18(11-14)29-13-28-17/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyJMFFDWKSQDQJOP-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.14
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578609) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578609
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2
InChIInChI=1S/C21H26N4O4S/c1-24(2)9-4-10-25-16-6-3-5-15(16)20(23-21(25)27)30-12-19(26)22-14-7-8-17-18(11-14)29-13-28-17/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyJMFFDWKSQDQJOP-UHFFFAOYSA-N
XLogP2.14
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578609) is N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is JMFFDWKSQDQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-24(2)9-4-10-25-16-6-3-5-15(16)20(23-21(25)27)30-12-19(26)22-14-7-8-17-18(11-14)29-13-28-17/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).