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

C25H30N6O4S — CID 6477889

IUPAC3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
SMILESCN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N6S.C4H4O4/c1-25-12-14-26(15-13-25)10-4-5-11-27-18-6-2-3-7-20(18)28-21-16-17(23-24-22)8-9-19(21)27;5-3(6)1-2-4(7)8/h2-3,6-9,16H,4-5,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQQKXCNKYYAANAL-WLHGVMLRSA-N
MW510.62 g/mol
LogP4.97
Rot. Bonds8

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

3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid (PubChem CID 6477889) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
PubChem CID6477889
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
SMILESCN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N6S.C4H4O4/c1-25-12-14-26(15-13-25)10-4-5-11-27-18-6-2-3-7-20(18)28-21-16-17(23-24-22)8-9-19(21)27;5-3(6)1-2-4(7)8/h2-3,6-9,16H,4-5,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQQKXCNKYYAANAL-WLHGVMLRSA-N
XLogP4.97
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
CID 134962845
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383

Frequently Asked Questions

What is the IUPAC name of 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid?
The IUPAC name of 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid (CID 6477889) is 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid?
The canonical SMILES for 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid is CN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid?
The InChIKey is QQKXCNKYYAANAL-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N6S.C4H4O4/c1-25-12-14-26(15-13-25)10-4-5-11-27-18-6-2-3-7-20(18)28-21-16-17(23-24-22)8-9-19(21)27;5-3(6)1-2-4(7)8/h2-3,6-9,16H,4-5,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid?
3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid has a molecular weight of 510.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6477889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).