N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide

C32H31N3O2S — CID 11577252

IUPACN-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Sc1ccccc1N2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C32H31N3O2S/c1-21(36)33-28-7-3-2-6-27(28)23-10-13-30-32(16-23)38-31-9-5-4-8-29(31)35(30)26-17-24-11-12-25(18-26)34(24)19-22-14-15-37-20-22/h2-10,13-16,20,24-26H,11-12,17-19H2,1H3,(H,33,36)
InChIKeyJZDTZSGLBSSNIG-UHFFFAOYSA-N
MW521.69 g/mol
LogP7.70
Rot. Bonds5

About N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide

N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide (PubChem CID 11577252) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide
PubChem CID11577252
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC NameN-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Sc1ccccc1N2C1CC2CCC(C1)N2Cc1ccoc1
InChIInChI=1S/C32H31N3O2S/c1-21(36)33-28-7-3-2-6-27(28)23-10-13-30-32(16-23)38-31-9-5-4-8-29(31)35(30)26-17-24-11-12-25(18-26)34(24)19-22-14-15-37-20-22/h2-10,13-16,20,24-26H,11-12,17-19H2,1H3,(H,33,36)
InChIKeyJZDTZSGLBSSNIG-UHFFFAOYSA-N
XLogP7.70
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide?
The IUPAC name of N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide (CID 11577252) is N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1ccc2c(c1)Sc1ccccc1N2C1CC2CCC(C1)N2Cc1ccoc1.
What is the InChIKey of N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide?
The InChIKey is JZDTZSGLBSSNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-21(36)33-28-7-3-2-6-27(28)23-10-13-30-32(16-23)38-31-9-5-4-8-29(31)35(30)26-17-24-11-12-25(18-26)34(24)19-22-14-15-37-20-22/h2-10,13-16,20,24-26H,11-12,17-19H2,1H3,(H,33,36).
What are the key properties of N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide?
N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide has a molecular weight of 521.69 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide is sourced from PubChem (CID 11577252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).