(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H18N2OS — CID 98187618

IUPAC(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H](c1nccs1)C1CC1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18N2OS/c18-14(12-8-9-1-2-11(12)7-9)17-13(10-3-4-10)15-16-5-6-19-15/h1-2,5-6,9-13H,3-4,7-8H2,(H,17,18)/t9-,11-,12-,13-/m0/s1
InChIKeyOJQRBGHYUKXQKL-BQUFFADESA-N
MW274.39 g/mol
LogP2.92
Rot. Bonds4

About (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98187618) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98187618
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H](c1nccs1)C1CC1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H18N2OS/c18-14(12-8-9-1-2-11(12)7-9)17-13(10-3-4-10)15-16-5-6-19-15/h1-2,5-6,9-13H,3-4,7-8H2,(H,17,18)/t9-,11-,12-,13-/m0/s1
InChIKeyOJQRBGHYUKXQKL-BQUFFADESA-N
XLogP2.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98187618) is (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@H](c1nccs1)C1CC1)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is OJQRBGHYUKXQKL-BQUFFADESA-N. The full InChI is InChI=1S/C15H18N2OS/c18-14(12-8-9-1-2-11(12)7-9)17-13(10-3-4-10)15-16-5-6-19-15/h1-2,5-6,9-13H,3-4,7-8H2,(H,17,18)/t9-,11-,12-,13-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98187618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).