N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide

C31H37N7O3S — CID 22488113

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide
SMILESCC(C)c1cc(N2CCN(CCc3cccs3)C(CC(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C31H37N7O3S/c1-22(2)26-18-29(35-31(34-26)38-10-8-32-21-38)37-12-11-36(9-7-25-4-3-15-42-25)24(20-37)17-30(39)33-19-23-5-6-27-28(16-23)41-14-13-40-27/h3-6,8,10,15-16,18,21-22,24H,7,9,11-14,17,19-20H2,1-2H3,(H,33,39)
InChIKeyMMEFVPBGWCUPRN-UHFFFAOYSA-N
MW587.75 g/mol
LogP4.06
Rot. Bonds10

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide (PubChem CID 22488113) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide
PubChem CID22488113
Molecular FormulaC31H37N7O3S
Molecular Weight587.75 g/mol
Exact Mass587.27
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide
SMILESCC(C)c1cc(N2CCN(CCc3cccs3)C(CC(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C31H37N7O3S/c1-22(2)26-18-29(35-31(34-26)38-10-8-32-21-38)37-12-11-36(9-7-25-4-3-15-42-25)24(20-37)17-30(39)33-19-23-5-6-27-28(16-23)41-14-13-40-27/h3-6,8,10,15-16,18,21-22,24H,7,9,11-14,17,19-20H2,1-2H3,(H,33,39)
InChIKeyMMEFVPBGWCUPRN-UHFFFAOYSA-N
XLogP4.06
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide (CID 22488113) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide is CC(C)c1cc(N2CCN(CCc3cccs3)C(CC(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide?
The InChIKey is MMEFVPBGWCUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-22(2)26-18-29(35-31(34-26)38-10-8-32-21-38)37-12-11-36(9-7-25-4-3-15-42-25)24(20-37)17-30(39)33-19-23-5-6-27-28(16-23)41-14-13-40-27/h3-6,8,10,15-16,18,21-22,24H,7,9,11-14,17,19-20H2,1-2H3,(H,33,39).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide has a molecular weight of 587.75 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).