10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid

C27H31N5O4S — CID 45270753

IUPAC10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O4S/c1-28-24(18-25(33)29(2)27(28)36)31-15-13-30(14-16-31)11-5-6-12-32-20-7-3-4-8-22(20)37-23-10-9-19(26(34)35)17-21(23)32/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,34,35)
InChIKeyUQAJLTTZWHXNJH-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.99
Rot. Bonds7

About 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid

10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid (PubChem CID 45270753) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid.

Molecular Properties

Compound Name10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid
PubChem CID45270753
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O4S/c1-28-24(18-25(33)29(2)27(28)36)31-15-13-30(14-16-31)11-5-6-12-32-20-7-3-4-8-22(20)37-23-10-9-19(26(34)35)17-21(23)32/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,34,35)
InChIKeyUQAJLTTZWHXNJH-UHFFFAOYSA-N
XLogP2.99
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid?
The IUPAC name of 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid (CID 45270753) is 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid.
What is the SMILES notation for 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid?
The canonical SMILES for 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid is Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid?
The InChIKey is UQAJLTTZWHXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-28-24(18-25(33)29(2)27(28)36)31-15-13-30(14-16-31)11-5-6-12-32-20-7-3-4-8-22(20)37-23-10-9-19(26(34)35)17-21(23)32/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,34,35).
What are the key properties of 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid?
10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid is sourced from PubChem (CID 45270753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).