(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H18N2O2S2 — CID 98072272

IUPAC(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2O3)n1
InChIInChI=1S/C17H18N2O2S2/c1-10-8-23-17(18-10)14(6-11-4-5-22-9-11)19-16(20)13-7-12-2-3-15(13)21-12/h2-5,8-9,12-15H,6-7H2,1H3,(H,19,20)/t12-,13+,14-,15-/m0/s1
InChIKeyNKZPGZDKZPWYDN-XGUBFFRZSA-N
MW346.48 g/mol
LogP3.26
Rot. Bonds5

About (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98072272) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98072272
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2O3)n1
InChIInChI=1S/C17H18N2O2S2/c1-10-8-23-17(18-10)14(6-11-4-5-22-9-11)19-16(20)13-7-12-2-3-15(13)21-12/h2-5,8-9,12-15H,6-7H2,1H3,(H,19,20)/t12-,13+,14-,15-/m0/s1
InChIKeyNKZPGZDKZPWYDN-XGUBFFRZSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]oxolane-2-carboxamide
CID 92563868
cis-(1S,3R)-3-methoxy-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]cyclohexane-1-carboxamide
CID 124803175
N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110221948
2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]acetamide
CID 92563903
3-cyclopropyl-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]pyrazole-5-carboxamide
CID 110221950
1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-6-oxopyridine-3-carboxamide
CID 110221963
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]acetamide
CID 110221941
3-(3-methoxy-1,2-oxazol-5-yl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propanamide
CID 92563894
3-(3-methoxy-1,2-oxazol-5-yl)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propanamide
CID 92563893
2-methyl-3-(2-methylimidazol-1-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propanamide
CID 110221934
5-ethyl-2,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]pyrazole-3-carboxamide
CID 110221976
(3R)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-3-pyrazol-1-ylbutanamide
CID 92563878

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98072272) is (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2O3)n1.
What is the InChIKey of (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NKZPGZDKZPWYDN-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-10-8-23-17(18-10)14(6-11-4-5-22-9-11)19-16(20)13-7-12-2-3-15(13)21-12/h2-5,8-9,12-15H,6-7H2,1H3,(H,19,20)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98072272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).