N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C23H26N6O3 — CID 22487882

IUPACN-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N2CCCCC2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C23H26N6O3/c1-16-12-21(27-23(26-16)28-11-9-24-14-28)29-10-3-2-4-18(29)7-8-25-22(30)17-5-6-19-20(13-17)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30)
InChIKeyXRIWLOWFBDPBOC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.88
Rot. Bonds6

About N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 22487882) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID22487882
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC NameN-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N2CCCCC2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C23H26N6O3/c1-16-12-21(27-23(26-16)28-11-9-24-14-28)29-10-3-2-4-18(29)7-8-25-22(30)17-5-6-19-20(13-17)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30)
InChIKeyXRIWLOWFBDPBOC-UHFFFAOYSA-N
XLogP2.88
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 22487882) is N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(N2CCCCC2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XRIWLOWFBDPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-16-12-21(27-23(26-16)28-11-9-24-14-28)29-10-3-2-4-18(29)7-8-25-22(30)17-5-6-19-20(13-17)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30).
What are the key properties of N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 22487882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).