(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide

C14H20N2OS — CID 110459785

IUPAC(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2OS/c1-2-6-13(17)15-10-5-9-14-16-11-7-3-4-8-12(11)18-14/h2,6H,3-5,7-10H2,1H3,(H,15,17)/b6-2+
InChIKeyLMSCFTVDVQMOPI-QHHAFSJGSA-N
MW264.39 g/mol
LogP2.65
Rot. Bonds5

About (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide

(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide (PubChem CID 110459785) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
PubChem CID110459785
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2OS/c1-2-6-13(17)15-10-5-9-14-16-11-7-3-4-8-12(11)18-14/h2,6H,3-5,7-10H2,1H3,(H,15,17)/b6-2+
InChIKeyLMSCFTVDVQMOPI-QHHAFSJGSA-N
XLogP2.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000314
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 99833380
1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 111338428

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide?
The IUPAC name of (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide (CID 110459785) is (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide is C/C=C/C(=O)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide?
The InChIKey is LMSCFTVDVQMOPI-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-6-13(17)15-10-5-9-14-16-11-7-3-4-8-12(11)18-14/h2,6H,3-5,7-10H2,1H3,(H,15,17)/b6-2+.
What are the key properties of (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide?
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide has a molecular weight of 264.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide is sourced from PubChem (CID 110459785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).