4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol

C32H32N6O2S — CID 71713158

IUPAC4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol
SMILESCOc1ccc(-n2nnc(CCC(O)CN3c4ccccc4Sc4ccc(N[C@H](C)c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C32H32N6O2S/c1-22(23-8-4-3-5-9-23)33-24-12-18-31-29(20-24)37(28-10-6-7-11-30(28)41-31)21-26(39)15-19-32-34-36-38(35-32)25-13-16-27(40-2)17-14-25/h3-14,16-18,20,22,26,33,39H,15,19,21H2,1-2H3/t22-,26?/m1/s1
InChIKeyGLEJPYOKMOEUCV-FPSALIRRSA-N
MW564.72 g/mol
LogP6.44
Rot. Bonds10

About 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol

4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol (PubChem CID 71713158) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol
PubChem CID71713158
Molecular FormulaC32H32N6O2S
Molecular Weight564.72 g/mol
Exact Mass564.23
IUPAC Name4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol
SMILESCOc1ccc(-n2nnc(CCC(O)CN3c4ccccc4Sc4ccc(N[C@H](C)c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C32H32N6O2S/c1-22(23-8-4-3-5-9-23)33-24-12-18-31-29(20-24)37(28-10-6-7-11-30(28)41-31)21-26(39)15-19-32-34-36-38(35-32)25-13-16-27(40-2)17-14-25/h3-14,16-18,20,22,26,33,39H,15,19,21H2,1-2H3/t22-,26?/m1/s1
InChIKeyGLEJPYOKMOEUCV-FPSALIRRSA-N
XLogP6.44
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol?
The IUPAC name of 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol (CID 71713158) is 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol?
The canonical SMILES for 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol is COc1ccc(-n2nnc(CCC(O)CN3c4ccccc4Sc4ccc(N[C@H](C)c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol?
The InChIKey is GLEJPYOKMOEUCV-FPSALIRRSA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-22(23-8-4-3-5-9-23)33-24-12-18-31-29(20-24)37(28-10-6-7-11-30(28)41-31)21-26(39)15-19-32-34-36-38(35-32)25-13-16-27(40-2)17-14-25/h3-14,16-18,20,22,26,33,39H,15,19,21H2,1-2H3/t22-,26?/m1/s1.
What are the key properties of 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol?
4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol has a molecular weight of 564.72 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)tetrazol-5-yl]-1-[2-[[(1R)-1-phenylethyl]amino]phenothiazin-10-yl]butan-2-ol is sourced from PubChem (CID 71713158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).