N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C22H22N6O3S2 — CID 22581529

IUPACN-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C22H22N6O3S2/c1-27-18-16(20(30)28(2)22(27)31)19(26-17(25-18)12-7-3-4-8-12)32-11-15(29)24-21-23-13-9-5-6-10-14(13)33-21/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,23,24,29)
InChIKeyDIAFAEGAYFDTLI-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.03
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 22581529) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID22581529
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C22H22N6O3S2/c1-27-18-16(20(30)28(2)22(27)31)19(26-17(25-18)12-7-3-4-8-12)32-11-15(29)24-21-23-13-9-5-6-10-14(13)33-21/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,23,24,29)
InChIKeyDIAFAEGAYFDTLI-UHFFFAOYSA-N
XLogP3.03
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
N-(1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814114
2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40859622
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
N-(1,3-benzothiazol-2-yl)-2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303237
2-(2-cyclohexylquinazolin-4-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1465916
7-cyclopentyl-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7162089
N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
CID 78496396
7-cyclopropyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310183
N-(1,3-benzothiazol-2-yl)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7100937

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 22581529) is N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(C3CCCC3)nc2n(C)c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is DIAFAEGAYFDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-27-18-16(20(30)28(2)22(27)31)19(26-17(25-18)12-7-3-4-8-12)32-11-15(29)24-21-23-13-9-5-6-10-14(13)33-21/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,23,24,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 482.59 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 22581529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).