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

C28H40N4O2S — CID 46183945

IUPAC(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H40N4O2S/c1-3-17-32(23-13-14-24-26(19-23)35-28(29)31-24)18-16-20-8-11-22(12-9-20)30-27(33)15-10-21-6-4-5-7-25(21)34-2/h4-7,10,15,20,22-23H,3,8-9,11-14,16-19H2,1-2H3,(H2,29,31)(H,30,33)/b15-10+/t20?,22?,23-/m0/s1
InChIKeyRTZXDWJBNNRLSB-YQXLKOGOSA-N
MW496.72 g/mol
LogP5.08
Rot. Bonds10

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

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 46183945) has the molecular formula C28H40N4O2S and a molecular weight of 496.72 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-(2-methoxyphenyl)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-(2-methoxyphenyl)prop-2-enamide
PubChem CID46183945
Molecular FormulaC28H40N4O2S
Molecular Weight496.72 g/mol
Exact Mass496.29
IUPAC Name(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H40N4O2S/c1-3-17-32(23-13-14-24-26(19-23)35-28(29)31-24)18-16-20-8-11-22(12-9-20)30-27(33)15-10-21-6-4-5-7-25(21)34-2/h4-7,10,15,20,22-23H,3,8-9,11-14,16-19H2,1-2H3,(H2,29,31)(H,30,33)/b15-10+/t20?,22?,23-/m0/s1
InChIKeyRTZXDWJBNNRLSB-YQXLKOGOSA-N
XLogP5.08
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)prop-2-enamide (CID 46183945) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2ccccc2OC)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-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is RTZXDWJBNNRLSB-YQXLKOGOSA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-3-17-32(23-13-14-24-26(19-23)35-28(29)31-24)18-16-20-8-11-22(12-9-20)30-27(33)15-10-21-6-4-5-7-25(21)34-2/h4-7,10,15,20,22-23H,3,8-9,11-14,16-19H2,1-2H3,(H2,29,31)(H,30,33)/b15-10+/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-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 496.72 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46183945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).