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

C28H40N4O2S — CID 46183946

IUPAC(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2cccc(OC)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H40N4O2S/c1-3-16-32(23-12-13-25-26(19-23)35-28(29)31-25)17-15-20-7-10-22(11-8-20)30-27(33)14-9-21-5-4-6-24(18-21)34-2/h4-6,9,14,18,20,22-23H,3,7-8,10-13,15-17,19H2,1-2H3,(H2,29,31)(H,30,33)/b14-9+/t20?,22?,23-/m0/s1
InChIKeyGIWAUSFMKLRKBN-RRBMESOISA-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-(3-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-(3-methoxyphenyl)prop-2-enamide (PubChem CID 46183946) 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-(3-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-(3-methoxyphenyl)prop-2-enamide
PubChem CID46183946
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-(3-methoxyphenyl)prop-2-enamide
SMILESCCCN(CCC1CCC(NC(=O)/C=C/c2cccc(OC)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H40N4O2S/c1-3-16-32(23-12-13-25-26(19-23)35-28(29)31-25)17-15-20-7-10-22(11-8-20)30-27(33)14-9-21-5-4-6-24(18-21)34-2/h4-6,9,14,18,20,22-23H,3,7-8,10-13,15-17,19H2,1-2H3,(H2,29,31)(H,30,33)/b14-9+/t20?,22?,23-/m0/s1
InChIKeyGIWAUSFMKLRKBN-RRBMESOISA-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-(3-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide
CID 71451014
(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
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
tert-butyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 25663100
(E)-3-(3,5-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 45852705
2-(4-Acetylpiperazin-1-YL)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188104
N-[(3-Methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-YL)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188203
2-benzamido-N-(3-methoxybenzyl)-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxamide
CID 16945336
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-methoxybenzamide
CID 49844277
1-[1-[3-(Difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112826052
2-(4-Methoxyphenylpropionyl)amino-6-n-propylamino-4,5,-6,7-tetrahydrobenzothiazole
CID 13984728
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-methoxyphenyl)benzamide
CID 46183460

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-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-(3-methoxyphenyl)prop-2-enamide (CID 46183946) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-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-(3-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-(3-methoxyphenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2cccc(OC)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-methoxyphenyl)prop-2-enamide?
The InChIKey is GIWAUSFMKLRKBN-RRBMESOISA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-3-16-32(23-12-13-25-26(19-23)35-28(29)31-25)17-15-20-7-10-22(11-8-20)30-27(33)14-9-21-5-4-6-24(18-21)34-2/h4-6,9,14,18,20,22-23H,3,7-8,10-13,15-17,19H2,1-2H3,(H2,29,31)(H,30,33)/b14-9+/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-(3-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-(3-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-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46183946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).