N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

C27H29N7O3S — CID 22487570

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(CCc3cccs3)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C27H29N7O3S/c1-19-13-25(31-27(30-19)34-9-7-28-17-34)33-11-10-32(8-6-21-3-2-12-38-21)22(16-33)26(35)29-15-20-4-5-23-24(14-20)37-18-36-23/h2-5,7,9,12-14,17,22H,6,8,10-11,15-16,18H2,1H3,(H,29,35)
InChIKeyOKNKXUQFWDRHOB-UHFFFAOYSA-N
MW531.64 g/mol
LogP2.81
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (PubChem CID 22487570) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
PubChem CID22487570
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(CCc3cccs3)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C27H29N7O3S/c1-19-13-25(31-27(30-19)34-9-7-28-17-34)33-11-10-32(8-6-21-3-2-12-38-21)22(16-33)26(35)29-15-20-4-5-23-24(14-20)37-18-36-23/h2-5,7,9,12-14,17,22H,6,8,10-11,15-16,18H2,1H3,(H,29,35)
InChIKeyOKNKXUQFWDRHOB-UHFFFAOYSA-N
XLogP2.81
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.81
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-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (CID 22487570) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-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-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is Cc1cc(N2CCN(CCc3cccs3)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The InChIKey is OKNKXUQFWDRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-19-13-25(31-27(30-19)34-9-7-28-17-34)33-11-10-32(8-6-21-3-2-12-38-21)22(16-33)26(35)29-15-20-4-5-23-24(14-20)37-18-36-23/h2-5,7,9,12-14,17,22H,6,8,10-11,15-16,18H2,1H3,(H,29,35).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 2.81, 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-yl-6-methylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22487570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).