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

C22H27N5O2S2 — CID 18578589

IUPACN-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2
InChIInChI=1S/C22H27N5O2S2/c1-3-26(4-2)12-13-27-17-10-7-8-15(17)20(25-22(27)29)30-14-19(28)24-21-23-16-9-5-6-11-18(16)31-21/h5-6,9,11H,3-4,7-8,10,12-14H2,1-2H3,(H,23,24,28)
InChIKeyQKCQIOUEDXFWCJ-UHFFFAOYSA-N
MW457.63 g/mol
LogP3.41
Rot. Bonds9

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

N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578589) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578589
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2
InChIInChI=1S/C22H27N5O2S2/c1-3-26(4-2)12-13-27-17-10-7-8-15(17)20(25-22(27)29)30-14-19(28)24-21-23-16-9-5-6-11-18(16)31-21/h5-6,9,11H,3-4,7-8,10,12-14H2,1-2H3,(H,23,24,28)
InChIKeyQKCQIOUEDXFWCJ-UHFFFAOYSA-N
XLogP3.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578589) is N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is QKCQIOUEDXFWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-3-26(4-2)12-13-27-17-10-7-8-15(17)20(25-22(27)29)30-14-19(28)24-21-23-16-9-5-6-11-18(16)31-21/h5-6,9,11H,3-4,7-8,10,12-14H2,1-2H3,(H,23,24,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 457.63 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).