2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N5O2S — CID 9023267

IUPAC2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(Cc4nc5ccccc5o4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-13-14(2)29-21-19(13)20(27)23-17(24-21)11-25-7-9-26(10-8-25)12-18-22-15-5-3-4-6-16(15)28-18/h3-6H,7-12H2,1-2H3,(H,23,24,27)
InChIKeyNYYDEADJQZMZBA-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.06
Rot. Bonds4

About 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9023267) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9023267
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(Cc4nc5ccccc5o4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-13-14(2)29-21-19(13)20(27)23-17(24-21)11-25-7-9-26(10-8-25)12-18-22-15-5-3-4-6-16(15)28-18/h3-6H,7-12H2,1-2H3,(H,23,24,27)
InChIKeyNYYDEADJQZMZBA-UHFFFAOYSA-N
XLogP3.06
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 55351136
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 133407722
5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 65447500
5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52673877
5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167927036
6-methyl-5-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31338842
2-[[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 9023267) is 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(Cc4nc5ccccc5o4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NYYDEADJQZMZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13-14(2)29-21-19(13)20(27)23-17(24-21)11-25-7-9-26(10-8-25)12-18-22-15-5-3-4-6-16(15)28-18/h3-6H,7-12H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9023267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).