(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide

C27H37FN4OS — CID 46185938

IUPAC(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2ccc(F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37FN4OS/c1-2-16-32(23-12-13-24-25(18-23)34-27(29)31-24)17-15-20-5-10-22(11-6-20)30-26(33)14-7-19-3-8-21(28)9-4-19/h3-4,7-9,14,20,22-23H,2,5-6,10-13,15-18H2,1H3,(H2,29,31)(H,30,33)/b14-7+/t20?,22?,23-/m0/s1
InChIKeyQIORKLNTVABBFI-PKUFFDJSSA-N
MW484.69 g/mol
LogP5.21
Rot. Bonds9

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

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 46185938) has the molecular formula C27H37FN4OS and a molecular weight of 484.69 g/mol. Its IUPAC name is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID46185938
Molecular FormulaC27H37FN4OS
Molecular Weight484.69 g/mol
Exact Mass484.27
IUPAC Name(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2ccc(F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37FN4OS/c1-2-16-32(23-12-13-24-25(18-23)34-27(29)31-24)17-15-20-5-10-22(11-6-20)30-26(33)14-7-19-3-8-21(28)9-4-19/h3-4,7-9,14,20,22-23H,2,5-6,10-13,15-18H2,1H3,(H2,29,31)(H,30,33)/b14-7+/t20?,22?,23-/m0/s1
InChIKeyQIORKLNTVABBFI-PKUFFDJSSA-N
XLogP5.21
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide (CID 46185938) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2ccc(F)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is QIORKLNTVABBFI-PKUFFDJSSA-N. The full InChI is InChI=1S/C27H37FN4OS/c1-2-16-32(23-12-13-24-25(18-23)34-27(29)31-24)17-15-20-5-10-22(11-6-20)30-26(33)14-7-19-3-8-21(28)9-4-19/h3-4,7-9,14,20,22-23H,2,5-6,10-13,15-18H2,1H3,(H2,29,31)(H,30,33)/b14-7+/t20?,22?,23-/m0/s1.
What are the key properties of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 484.69 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 46185938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).