(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide

C17H18N4OS — CID 56789537

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCCCCn1ccnc1
InChIInChI=1S/C17H18N4OS/c22-16(19-9-3-4-11-21-12-10-18-13-21)7-8-17-20-14-5-1-2-6-15(14)23-17/h1-2,5-8,10,12-13H,3-4,9,11H2,(H,19,22)/b8-7+
InChIKeyUHXTZHKQYCCFFO-BQYQJAHWSA-N
MW326.43 g/mol
LogP3.10
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide (PubChem CID 56789537) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
PubChem CID56789537
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCCCCn1ccnc1
InChIInChI=1S/C17H18N4OS/c22-16(19-9-3-4-11-21-12-10-18-13-21)7-8-17-20-14-5-1-2-6-15(14)23-17/h1-2,5-8,10,12-13H,3-4,9,11H2,(H,19,22)/b8-7+
InChIKeyUHXTZHKQYCCFFO-BQYQJAHWSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455
(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 166195199
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
(E)-3-(2-fluorophenyl)-N-(2-imidazol-1-ylethyl)prop-2-enamide
CID 90264827

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide (CID 56789537) is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NCCCCn1ccnc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide?
The InChIKey is UHXTZHKQYCCFFO-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-16(19-9-3-4-11-21-12-10-18-13-21)7-8-17-20-14-5-1-2-6-15(14)23-17/h1-2,5-8,10,12-13H,3-4,9,11H2,(H,19,22)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide has a molecular weight of 326.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide is sourced from PubChem (CID 56789537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).