dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate

C31H41N3O4S — CID 17086378

IUPACdodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-9-10-15-22-38-29(35)23-26-30(36)32-20-21-33(26)31(37)34-24-16-11-13-18-27(24)39-28-19-14-12-17-25(28)34/h11-14,16-19,26H,2-10,15,20-23H2,1H3,(H,32,36)
InChIKeyKKXJSEZDOOAUOE-UHFFFAOYSA-N
MW551.75 g/mol
LogP7.06
Rot. Bonds13

About dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate

dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate (PubChem CID 17086378) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate
PubChem CID17086378
Molecular FormulaC31H41N3O4S
Molecular Weight551.75 g/mol
Exact Mass551.28
IUPAC Namedodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-9-10-15-22-38-29(35)23-26-30(36)32-20-21-33(26)31(37)34-24-16-11-13-18-27(24)39-28-19-14-12-17-25(28)34/h11-14,16-19,26H,2-10,15,20-23H2,1H3,(H,32,36)
InChIKeyKKXJSEZDOOAUOE-UHFFFAOYSA-N
XLogP7.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[1-[3-(2-chlorophenyl)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17179058
decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093847
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate (CID 17086378) is dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate?
The InChIKey is KKXJSEZDOOAUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-9-10-15-22-38-29(35)23-26-30(36)32-20-21-33(26)31(37)34-24-16-11-13-18-27(24)39-28-19-14-12-17-25(28)34/h11-14,16-19,26H,2-10,15,20-23H2,1H3,(H,32,36).
What are the key properties of dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate?
dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate has a molecular weight of 551.75 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).