(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine

C22H29N5O3S — CID 6877633

IUPAC(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESCOc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C22H29N5O3S/c1-30-20-7-5-6-19(16-20)17-24-26-14-12-25(13-15-26)21-8-9-23-18-22(21)31(28,29)27-10-3-2-4-11-27/h5-9,16-18H,2-4,10-15H2,1H3/b24-17+
InChIKeyOZGUBQHQKJKTEI-JJIBRWJFSA-N
MW443.57 g/mol
LogP2.42
Rot. Bonds6

About (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine

(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (PubChem CID 6877633) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
PubChem CID6877633
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine
SMILESCOc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C22H29N5O3S/c1-30-20-7-5-6-19(16-20)17-24-26-14-12-25(13-15-26)21-8-9-23-18-22(21)31(28,29)27-10-3-2-4-11-27/h5-9,16-18H,2-4,10-15H2,1H3/b24-17+
InChIKeyOZGUBQHQKJKTEI-JJIBRWJFSA-N
XLogP2.42
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine (CID 6877633) is (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
The InChIKey is OZGUBQHQKJKTEI-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-30-20-7-5-6-19(16-20)17-24-26-14-12-25(13-15-26)21-8-9-23-18-22(21)31(28,29)27-10-3-2-4-11-27/h5-9,16-18H,2-4,10-15H2,1H3/b24-17+.
What are the key properties of (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine?
(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine has a molecular weight of 443.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 6877633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).