1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one

C27H38N4OS — CID 76736482

IUPAC1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCCCN(CCC1CCC(CC(=O)C=Cc2ccccn2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C27H38N4OS/c1-2-16-31(23-11-13-25-26(19-23)33-27(28)30-25)17-14-20-6-8-21(9-7-20)18-24(32)12-10-22-5-3-4-15-29-22/h3-5,10,12,15,20-21,23H,2,6-9,11,13-14,16-19H2,1H3,(H2,28,30)
InChIKeyPDIPLJFKALFCOA-UHFFFAOYSA-N
MW466.70 g/mol
LogP5.56
Rot. Bonds10

About 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one

1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 76736482) has the molecular formula C27H38N4OS and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one
PubChem CID76736482
Molecular FormulaC27H38N4OS
Molecular Weight466.70 g/mol
Exact Mass466.28
IUPAC Name1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCCCN(CCC1CCC(CC(=O)C=Cc2ccccn2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C27H38N4OS/c1-2-16-31(23-11-13-25-26(19-23)33-27(28)30-25)17-14-20-6-8-21(9-7-20)18-24(32)12-10-22-5-3-4-15-29-22/h3-5,10,12,15,20-21,23H,2,6-9,11,13-14,16-19H2,1H3,(H2,28,30)
InChIKeyPDIPLJFKALFCOA-UHFFFAOYSA-N
XLogP5.56
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one (CID 76736482) is 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one is CCCN(CCC1CCC(CC(=O)C=Cc2ccccn2)CC1)C1CCc2nc(N)sc2C1.
What is the InChIKey of 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is PDIPLJFKALFCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4OS/c1-2-16-31(23-11-13-25-26(19-23)33-27(28)30-25)17-14-20-6-8-21(9-7-20)18-24(32)12-10-22-5-3-4-15-29-22/h3-5,10,12,15,20-21,23H,2,6-9,11,13-14,16-19H2,1H3,(H2,28,30).
What are the key properties of 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one?
1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 466.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 76736482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).