N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide

C19H22N4O3S — CID 123854213

IUPACN-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3cc(OC)ccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-3-19(24)21-15-4-6-17(7-5-15)27(25)23-12-10-22(11-13-23)18-14-16(26-2)8-9-20-18/h3-9,14H,1,10-13H2,2H3,(H,21,24)
InChIKeyDAODTCWDISTEBM-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.06
Rot. Bonds6

About N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide

N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide (PubChem CID 123854213) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
PubChem CID123854213
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3cc(OC)ccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-3-19(24)21-15-4-6-17(7-5-15)27(25)23-12-10-22(11-13-23)18-14-16(26-2)8-9-20-18/h3-9,14H,1,10-13H2,2H3,(H,21,24)
InChIKeyDAODTCWDISTEBM-UHFFFAOYSA-N
XLogP2.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide (CID 123854213) is N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)N2CCN(c3cc(OC)ccn3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The InChIKey is DAODTCWDISTEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-19(24)21-15-4-6-17(7-5-15)27(25)23-12-10-22(11-13-23)18-14-16(26-2)8-9-20-18/h3-9,14H,1,10-13H2,2H3,(H,21,24).
What are the key properties of N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide is sourced from PubChem (CID 123854213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).