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

C27H37ClN4OS — CID 46184413

IUPAC(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37ClN4OS/c1-2-15-32(23-11-12-24-25(18-23)34-27(29)31-24)16-14-19-6-9-22(10-7-19)30-26(33)13-8-20-4-3-5-21(28)17-20/h3-5,8,13,17,19,22-23H,2,6-7,9-12,14-16,18H2,1H3,(H2,29,31)(H,30,33)/b13-8+/t19?,22?,23-/m0/s1
InChIKeyVNECJHUOTODQFT-POAMUOJJSA-N
MW501.14 g/mol
LogP5.73
Rot. Bonds9

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

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 46184413) has the molecular formula C27H37ClN4OS and a molecular weight of 501.14 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-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-enamide
PubChem CID46184413
Molecular FormulaC27H37ClN4OS
Molecular Weight501.14 g/mol
Exact Mass500.24
IUPAC Name(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37ClN4OS/c1-2-15-32(23-11-12-24-25(18-23)34-27(29)31-24)16-14-19-6-9-22(10-7-19)30-26(33)13-8-20-4-3-5-21(28)17-20/h3-5,8,13,17,19,22-23H,2,6-7,9-12,14-16,18H2,1H3,(H2,29,31)(H,30,33)/b13-8+/t19?,22?,23-/m0/s1
InChIKeyVNECJHUOTODQFT-POAMUOJJSA-N
XLogP5.73
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.14
LogP ≤ 55.73
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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-enamide (CID 46184413) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2cccc(Cl)c2)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-(3-chlorophenyl)prop-2-enamide?
The InChIKey is VNECJHUOTODQFT-POAMUOJJSA-N. The full InChI is InChI=1S/C27H37ClN4OS/c1-2-15-32(23-11-12-24-25(18-23)34-27(29)31-24)16-14-19-6-9-22(10-7-19)30-26(33)13-8-20-4-3-5-21(28)17-20/h3-5,8,13,17,19,22-23H,2,6-7,9-12,14-16,18H2,1H3,(H2,29,31)(H,30,33)/b13-8+/t19?,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-(3-chlorophenyl)prop-2-enamide?
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 501.14 g/mol, XLogP of 5.73, 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-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 46184413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).