N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

C26H27N7O3S — CID 22488575

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2ccnc(-n3ccnc3)n2)CCN1CCc1cccs1
InChIInChI=1S/C26H27N7O3S/c34-25(29-15-19-3-4-22-23(14-19)36-18-35-22)21-16-32(12-11-31(21)9-6-20-2-1-13-37-20)24-5-7-28-26(30-24)33-10-8-27-17-33/h1-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18H2,(H,29,34)
InChIKeyLKHJGDXPSBECJN-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.50
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (PubChem CID 22488575) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
PubChem CID22488575
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2ccnc(-n3ccnc3)n2)CCN1CCc1cccs1
InChIInChI=1S/C26H27N7O3S/c34-25(29-15-19-3-4-22-23(14-19)36-18-35-22)21-16-32(12-11-31(21)9-6-20-2-1-13-37-20)24-5-7-28-26(30-24)33-10-8-27-17-33/h1-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18H2,(H,29,34)
InChIKeyLKHJGDXPSBECJN-UHFFFAOYSA-N
XLogP2.50
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (CID 22488575) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CN(c2ccnc(-n3ccnc3)n2)CCN1CCc1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The InChIKey is LKHJGDXPSBECJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c34-25(29-15-19-3-4-22-23(14-19)36-18-35-22)21-16-32(12-11-31(21)9-6-20-2-1-13-37-20)24-5-7-28-26(30-24)33-10-8-27-17-33/h1-5,7-8,10,13-14,17,21H,6,9,11-12,15-16,18H2,(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22488575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).