2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H26N6O3S2 — CID 55792832

IUPAC2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)no1
InChIInChI=1S/C21H26N6O3S2/c1-13-22-17(25-30-13)11-31-12-18(28)27-8-6-26(7-9-27)10-16-23-20(29)19-14-4-2-3-5-15(14)32-21(19)24-16/h2-12H2,1H3,(H,23,24,29)
InChIKeyKTYCCUMXBZKXMV-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.13
Rot. Bonds6

About 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55792832) has the molecular formula C21H26N6O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID55792832
Molecular FormulaC21H26N6O3S2
Molecular Weight474.61 g/mol
Exact Mass474.15
IUPAC Name2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)no1
InChIInChI=1S/C21H26N6O3S2/c1-13-22-17(25-30-13)11-31-12-18(28)27-8-6-26(7-9-27)10-16-23-20(29)19-14-4-2-3-5-15(14)32-21(19)24-16/h2-12H2,1H3,(H,23,24,29)
InChIKeyKTYCCUMXBZKXMV-UHFFFAOYSA-N
XLogP2.13
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-[[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55368608
2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39731535
2-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843514
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419051
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620865
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068
2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112792208
2-[[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55792832) is 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc(CSCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)no1.
What is the InChIKey of 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KTYCCUMXBZKXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S2/c1-13-22-17(25-30-13)11-31-12-18(28)27-8-6-26(7-9-27)10-16-23-20(29)19-14-4-2-3-5-15(14)32-21(19)24-16/h2-12H2,1H3,(H,23,24,29).
What are the key properties of 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 474.61 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).