2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide

C26H31N5O5S — CID 6615465

IUPAC2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O
InChIInChI=1S/C26H31N5O5S/c1-4-29(5-2)21(32)14-31-15-27-24-22(25(31)33)17(3)23(37-24)26(34)30-10-8-28(9-11-30)13-18-6-7-19-20(12-18)36-16-35-19/h6-7,12,15H,4-5,8-11,13-14,16H2,1-3H3
InChIKeyYGILZDWHMAOHQL-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.32
Rot. Bonds7

About 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide

2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 6615465) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
PubChem CID6615465
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O
InChIInChI=1S/C26H31N5O5S/c1-4-29(5-2)21(32)14-31-15-27-24-22(25(31)33)17(3)23(37-24)26(34)30-10-8-28(9-11-30)13-18-6-7-19-20(12-18)36-16-35-19/h6-7,12,15H,4-5,8-11,13-14,16H2,1-3H3
InChIKeyYGILZDWHMAOHQL-UHFFFAOYSA-N
XLogP2.32
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2132733
2-((3-allyl-5-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 982618
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 1192594
2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 1253647
N-(1,3-benzodioxol-5-yl)-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4440926
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 4553929
11-Benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017749
N-{4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl}-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 16193075
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetyl]amino}butanamide
CID 16193222
2-[[2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16291366
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155521709

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide (CID 6615465) is 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O.
What is the InChIKey of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The InChIKey is YGILZDWHMAOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-4-29(5-2)21(32)14-31-15-27-24-22(25(31)33)17(3)23(37-24)26(34)30-10-8-28(9-11-30)13-18-6-7-19-20(12-18)36-16-35-19/h6-7,12,15H,4-5,8-11,13-14,16H2,1-3H3.
What are the key properties of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 525.63 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 6615465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).