(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one

C28H38FN3OS — CID 58369680

IUPAC(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one
SMILESCCCN(CCC1CCC(CC(=O)/C=C/c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38FN3OS/c1-2-15-32(24-11-13-26-27(19-24)34-28(30)31-26)16-14-20-6-8-22(9-7-20)18-25(33)12-10-21-4-3-5-23(29)17-21/h3-5,10,12,17,20,22,24H,2,6-9,11,13-16,18-19H2,1H3,(H2,30,31)/b12-10+/t20?,22?,24-/m0/s1
InChIKeyRMTIKSHJGMFZEB-KKSOWQSFSA-N
MW483.70 g/mol
LogP6.30
Rot. Bonds10

About (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one

(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one (PubChem CID 58369680) has the molecular formula C28H38FN3OS and a molecular weight of 483.70 g/mol. Its IUPAC name is (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one
PubChem CID58369680
Molecular FormulaC28H38FN3OS
Molecular Weight483.70 g/mol
Exact Mass483.27
IUPAC Name(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one
SMILESCCCN(CCC1CCC(CC(=O)/C=C/c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38FN3OS/c1-2-15-32(24-11-13-26-27(19-24)34-28(30)31-26)16-14-20-6-8-22(9-7-20)18-25(33)12-10-21-4-3-5-23(29)17-21/h3-5,10,12,17,20,22,24H,2,6-9,11,13-16,18-19H2,1H3,(H2,30,31)/b12-10+/t20?,22?,24-/m0/s1
InChIKeyRMTIKSHJGMFZEB-KKSOWQSFSA-N
XLogP6.30
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one (CID 58369680) is (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one is CCCN(CCC1CCC(CC(=O)/C=C/c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one?
The InChIKey is RMTIKSHJGMFZEB-KKSOWQSFSA-N. The full InChI is InChI=1S/C28H38FN3OS/c1-2-15-32(24-11-13-26-27(19-24)34-28(30)31-26)16-14-20-6-8-22(9-7-20)18-25(33)12-10-21-4-3-5-23(29)17-21/h3-5,10,12,17,20,22,24H,2,6-9,11,13-16,18-19H2,1H3,(H2,30,31)/b12-10+/t20?,22?,24-/m0/s1.
What are the key properties of (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one?
(E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one has a molecular weight of 483.70 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(3-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 58369680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).