(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide

C20H22N2OS — CID 7732481

IUPAC(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-6,13-15H,7-12H2,(H,22,23)/b6-5+
InChIKeyJFAXFZDZUUWNBI-AATRIKPKSA-N
MW338.48 g/mol
LogP4.39
Rot. Bonds3

About (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide

(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 7732481) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID7732481
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-6,13-15H,7-12H2,(H,22,23)/b6-5+
InChIKeyJFAXFZDZUUWNBI-AATRIKPKSA-N
XLogP4.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55982303
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919680
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
N'-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 78290733
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide (CID 7732481) is (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is JFAXFZDZUUWNBI-AATRIKPKSA-N. The full InChI is InChI=1S/C20H22N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-6,13-15H,7-12H2,(H,22,23)/b6-5+.
What are the key properties of (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 338.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 7732481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).