2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone

C32H40FN3OS — CID 58369693

IUPAC2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone
SMILESCCCN(CCC1CCC(CC(=O)c2ccc(-c3ccccc3F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C32H40FN3OS/c1-2-18-36(26-15-16-29-31(21-26)38-32(34)35-29)19-17-22-7-9-23(10-8-22)20-30(37)25-13-11-24(12-14-25)27-5-3-4-6-28(27)33/h3-6,11-14,22-23,26H,2,7-10,15-21H2,1H3,(H2,34,35)/t22?,23?,26-/m0/s1
InChIKeyHIUFPPRZKBLQAP-JGZAQREWSA-N
MW533.76 g/mol
LogP7.57
Rot. Bonds10

About 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone

2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone (PubChem CID 58369693) has the molecular formula C32H40FN3OS and a molecular weight of 533.76 g/mol. Its IUPAC name is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone
PubChem CID58369693
Molecular FormulaC32H40FN3OS
Molecular Weight533.76 g/mol
Exact Mass533.29
IUPAC Name2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone
SMILESCCCN(CCC1CCC(CC(=O)c2ccc(-c3ccccc3F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C32H40FN3OS/c1-2-18-36(26-15-16-29-31(21-26)38-32(34)35-29)19-17-22-7-9-23(10-8-22)20-30(37)25-13-11-24(12-14-25)27-5-3-4-6-28(27)33/h3-6,11-14,22-23,26H,2,7-10,15-21H2,1H3,(H2,34,35)/t22?,23?,26-/m0/s1
InChIKeyHIUFPPRZKBLQAP-JGZAQREWSA-N
XLogP7.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone (CID 58369693) is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone is CCCN(CCC1CCC(CC(=O)c2ccc(-c3ccccc3F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone?
The InChIKey is HIUFPPRZKBLQAP-JGZAQREWSA-N. The full InChI is InChI=1S/C32H40FN3OS/c1-2-18-36(26-15-16-29-31(21-26)38-32(34)35-29)19-17-22-7-9-23(10-8-22)20-30(37)25-13-11-24(12-14-25)27-5-3-4-6-28(27)33/h3-6,11-14,22-23,26H,2,7-10,15-21H2,1H3,(H2,34,35)/t22?,23?,26-/m0/s1.
What are the key properties of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone?
2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone has a molecular weight of 533.76 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-[4-(2-fluorophenyl)phenyl]ethanone is sourced from PubChem (CID 58369693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).