(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H22N2OS — CID 46972913

IUPAC(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N2OS/c20-16(13-10-11-7-8-12(13)9-11)19-17-18-14-5-3-1-2-4-6-15(14)21-17/h7-8,11-13H,1-6,9-10H2,(H,18,19,20)/t11-,12+,13-/m1/s1
InChIKeyQWBJXVOZILQYSW-FRRDWIJNSA-N
MW302.44 g/mol
LogP3.95
Rot. Bonds2

About (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 46972913) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID46972913
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N2OS/c20-16(13-10-11-7-8-12(13)9-11)19-17-18-14-5-3-1-2-4-6-15(14)21-17/h7-8,11-13H,1-6,9-10H2,(H,18,19,20)/t11-,12+,13-/m1/s1
InChIKeyQWBJXVOZILQYSW-FRRDWIJNSA-N
XLogP3.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 46972912
(1R,2S,4S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 124782772
trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
CID 94137832
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 119300541
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 102554241
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 54968780
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
CID 112760935
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 46972913) is (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is QWBJXVOZILQYSW-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-16(13-10-11-7-8-12(13)9-11)19-17-18-14-5-3-1-2-4-6-15(14)21-17/h7-8,11-13H,1-6,9-10H2,(H,18,19,20)/t11-,12+,13-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 46972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).