10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid

C28H33N5O4S — CID 45269062

IUPAC10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
SMILESCn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-30-25(17-26(34)31(2)28(30)37)29-12-5-13-32-14-10-19(11-15-32)18-33-21-6-3-4-7-23(21)38-24-9-8-20(27(35)36)16-22(24)33/h3-4,6-9,16-17,19,29H,5,10-15,18H2,1-2H3,(H,35,36)
InChIKeyZPASDZSMHRZWEN-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.60
Rot. Bonds8

About 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid

10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid (PubChem CID 45269062) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid.

Molecular Properties

Compound Name10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
PubChem CID45269062
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
SMILESCn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-30-25(17-26(34)31(2)28(30)37)29-12-5-13-32-14-10-19(11-15-32)18-33-21-6-3-4-7-23(21)38-24-9-8-20(27(35)36)16-22(24)33/h3-4,6-9,16-17,19,29H,5,10-15,18H2,1-2H3,(H,35,36)
InChIKeyZPASDZSMHRZWEN-UHFFFAOYSA-N
XLogP3.60
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 44189144
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45268185
10-(2-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)ethyl)-10H-phenothiazine-2-carboxylic acid
CID 45269070
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45270750
10-(4-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)butyl)-10H-phenothiazine-2-carboxylic acid
CID 45270753
10-((1-(3-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(methyl)amino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269063
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5,6-dihydropyridin-1(2H)-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45269933
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-4-carboxylic acid
CID 45268182
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-1-carboxylic acid
CID 45269069
Methyl 10-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]phenothiazine-2-carboxylate
CID 44378033
10-[3-(Dimethylamino)propyl]phenothiazine-2-carboxylic acid
CID 44286473

Frequently Asked Questions

What is the IUPAC name of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The IUPAC name of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid (CID 45269062) is 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid.
What is the SMILES notation for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The canonical SMILES for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid is Cn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The InChIKey is ZPASDZSMHRZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-30-25(17-26(34)31(2)28(30)37)29-12-5-13-32-14-10-19(11-15-32)18-33-21-6-3-4-7-23(21)38-24-9-8-20(27(35)36)16-22(24)33/h3-4,6-9,16-17,19,29H,5,10-15,18H2,1-2H3,(H,35,36).
What are the key properties of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid has a molecular weight of 535.67 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid is sourced from PubChem (CID 45269062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).