(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H20N2OS — CID 98180033

IUPAC(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC=CCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H20N2OS/c1-2-10-22(19(23)17-12-14-8-9-16(17)11-14)20-21-18(13-24-20)15-6-4-3-5-7-15/h2-9,13-14,16-17H,1,10-12H2/t14-,16-,17+/m0/s1
InChIKeyIKHQTGLKWOASOC-BHYGNILZSA-N
MW336.46 g/mol
LogP4.54
Rot. Bonds5

About (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98180033) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98180033
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC=CCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H20N2OS/c1-2-10-22(19(23)17-12-14-8-9-16(17)11-14)20-21-18(13-24-20)15-6-4-3-5-7-15/h2-9,13-14,16-17H,1,10-12H2/t14-,16-,17+/m0/s1
InChIKeyIKHQTGLKWOASOC-BHYGNILZSA-N
XLogP4.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Ptach
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CID 44143946

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98180033) is (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide is C=CCN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IKHQTGLKWOASOC-BHYGNILZSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-10-22(19(23)17-12-14-8-9-16(17)11-14)20-21-18(13-24-20)15-6-4-3-5-7-15/h2-9,13-14,16-17H,1,10-12H2/t14-,16-,17+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98180033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).