tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate

C27H38N4O4S — CID 66562440

IUPACtert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate
SMILESCOCCN(CCOC)c1ccc2c(c1)Sc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1N2
InChIInChI=1S/C27H38N4O4S/c1-27(2,3)35-26(32)31-12-10-29(11-13-31)20-6-8-22-24(18-20)36-25-19-21(7-9-23(25)28-22)30(14-16-33-4)15-17-34-5/h6-9,18-19,28H,10-17H2,1-5H3
InChIKeyWKPAKNYLOQBAHX-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate (PubChem CID 66562440) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate
PubChem CID66562440
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Nametert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate
SMILESCOCCN(CCOC)c1ccc2c(c1)Sc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1N2
InChIInChI=1S/C27H38N4O4S/c1-27(2,3)35-26(32)31-12-10-29(11-13-31)20-6-8-22-24(18-20)36-25-19-21(7-9-23(25)28-22)30(14-16-33-4)15-17-34-5/h6-9,18-19,28H,10-17H2,1-5H3
InChIKeyWKPAKNYLOQBAHX-UHFFFAOYSA-N
XLogP5.05
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate
CID 90307457
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
CID 67972198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate (CID 66562440) is tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate is COCCN(CCOC)c1ccc2c(c1)Sc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1N2.
What is the InChIKey of tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The InChIKey is WKPAKNYLOQBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-27(2,3)35-26(32)31-12-10-29(11-13-31)20-6-8-22-24(18-20)36-25-19-21(7-9-23(25)28-22)30(14-16-33-4)15-17-34-5/h6-9,18-19,28H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate has a molecular weight of 514.69 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66562440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).