N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide

C23H35N5O2 — CID 126509162

IUPACN-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1ncccc1C#N
InChIInChI=1S/C23H35N5O2/c1-4-21(29)28(22-20(16-24)6-5-9-25-22)18-23(7-14-30-15-8-23)27-12-10-26(11-13-27)17-19(2)3/h5-6,9,19H,4,7-8,10-15,17-18H2,1-3H3
InChIKeyCMYRJVPUQUZPMT-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.52
Rot. Bonds7

About N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide

N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide (PubChem CID 126509162) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
PubChem CID126509162
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1ncccc1C#N
InChIInChI=1S/C23H35N5O2/c1-4-21(29)28(22-20(16-24)6-5-9-25-22)18-23(7-14-30-15-8-23)27-12-10-26(11-13-27)17-19(2)3/h5-6,9,19H,4,7-8,10-15,17-18H2,1-3H3
InChIKeyCMYRJVPUQUZPMT-UHFFFAOYSA-N
XLogP2.52
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide?
The IUPAC name of N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide (CID 126509162) is N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide.
What is the SMILES notation for N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide?
The canonical SMILES for N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide is CCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1ncccc1C#N.
What is the InChIKey of N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide?
The InChIKey is CMYRJVPUQUZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-4-21(29)28(22-20(16-24)6-5-9-25-22)18-23(7-14-30-15-8-23)27-12-10-26(11-13-27)17-19(2)3/h5-6,9,19H,4,7-8,10-15,17-18H2,1-3H3.
What are the key properties of N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide?
N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide has a molecular weight of 413.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-2-pyridinyl)-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 126509162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).