(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C21H22N2O3S — CID 124818509

IUPAC(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)n2)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-17-6-3-12(9-18(17)26-2)16-11-27-20(22-16)23-19(24)14-10-13-4-5-15(14)21(13)7-8-21/h3-6,9,11,13-15H,7-8,10H2,1-2H3,(H,22,23,24)/t13-,14-,15-/m1/s1
InChIKeyLLPPSTWOHUYHLD-RBSFLKMASA-N
MW382.49 g/mol
LogP4.37
Rot. Bonds5

About (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 124818509) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID124818509
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)n2)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-17-6-3-12(9-18(17)26-2)16-11-27-20(22-16)23-19(24)14-10-13-4-5-15(14)21(13)7-8-21/h3-6,9,11,13-15H,7-8,10H2,1-2H3,(H,22,23,24)/t13-,14-,15-/m1/s1
InChIKeyLLPPSTWOHUYHLD-RBSFLKMASA-N
XLogP4.37
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide with MolForge

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Related Compounds

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CID 119264448
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616823
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
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CID 51230019
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
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3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 124818509) is (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is COc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)n2)cc1OC.
What is the InChIKey of (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is LLPPSTWOHUYHLD-RBSFLKMASA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-17-6-3-12(9-18(17)26-2)16-11-27-20(22-16)23-19(24)14-10-13-4-5-15(14)21(13)7-8-21/h3-6,9,11,13-15H,7-8,10H2,1-2H3,(H,22,23,24)/t13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 124818509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).