(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide

C20H31N3O2 — CID 124622464

IUPAC(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCOC2)cc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-15(2)22-6-8-23(9-7-22)19-12-16(3)11-18(13-19)21-20(24)17-5-4-10-25-14-17/h11-13,15,17H,4-10,14H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyHXVXECNDOCSUEW-KRWDZBQOSA-N
MW345.49 g/mol
LogP2.89
Rot. Bonds4

About (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide

(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide (PubChem CID 124622464) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide
PubChem CID124622464
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCOC2)cc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-15(2)22-6-8-23(9-7-22)19-12-16(3)11-18(13-19)21-20(24)17-5-4-10-25-14-17/h11-13,15,17H,4-10,14H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyHXVXECNDOCSUEW-KRWDZBQOSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide?
The IUPAC name of (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide (CID 124622464) is (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide?
The canonical SMILES for (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCCOC2)cc(N2CCN(C(C)C)CC2)c1.
What is the InChIKey of (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide?
The InChIKey is HXVXECNDOCSUEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)22-6-8-23(9-7-22)19-12-16(3)11-18(13-19)21-20(24)17-5-4-10-25-14-17/h11-13,15,17H,4-10,14H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide?
(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 124622464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).