(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

C24H29N3O4S — CID 6444542

IUPAC(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25N3S.C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUASWVXBJEDDYKU-WLHGVMLRSA-N
MW455.58 g/mol
LogP3.64
Rot. Bonds6

About (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 6444542) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID6444542
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25N3S.C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUASWVXBJEDDYKU-WLHGVMLRSA-N
XLogP3.64
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 6444542) is (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is UASWVXBJEDDYKU-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H25N3S.C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 455.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 6444542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).