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

C23H29N5O2S2 — CID 18578590

IUPAC2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2
InChIInChI=1S/C23H29N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,25,29)
InChIKeyJHIUXPLZLVCODS-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.72
Rot. Bonds9

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

2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 18578590) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID18578590
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2
InChIInChI=1S/C23H29N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,25,29)
InChIKeyJHIUXPLZLVCODS-UHFFFAOYSA-N
XLogP3.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 18578590) is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is JHIUXPLZLVCODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 471.65 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).