N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

C16H22N2OS — CID 91833858

IUPACN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cs1
InChIInChI=1S/C16H22N2OS/c1-10(2)16-18-14(9-20-16)15(19)17-6-5-13-8-11-3-4-12(13)7-11/h3-4,9-13H,5-8H2,1-2H3,(H,17,19)/t11-,12+,13-/m1/s1
InChIKeyRVXMTCWXPAZNPB-FRRDWIJNSA-N
MW290.43 g/mol
LogP3.60
Rot. Bonds5

About N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 91833858) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID91833858
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cs1
InChIInChI=1S/C16H22N2OS/c1-10(2)16-18-14(9-20-16)15(19)17-6-5-13-8-11-3-4-12(13)7-11/h3-4,9-13H,5-8H2,1-2H3,(H,17,19)/t11-,12+,13-/m1/s1
InChIKeyRVXMTCWXPAZNPB-FRRDWIJNSA-N
XLogP3.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(dimethylamino)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495297
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495852
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495892
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495965
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-aminopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496228
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496231
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(methylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496529
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71999210
(3aR*,7aS*)-2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56868352
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443404
(1R*,2R*,4R*)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56753082
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 66886674

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 91833858) is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cs1.
What is the InChIKey of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RVXMTCWXPAZNPB-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-10(2)16-18-14(9-20-16)15(19)17-6-5-13-8-11-3-4-12(13)7-11/h3-4,9-13H,5-8H2,1-2H3,(H,17,19)/t11-,12+,13-/m1/s1.
What are the key properties of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91833858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).