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

C16H20N2OS — CID 98351658

IUPAC(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1
InChIInChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19)/t10-,12-,13+,14+/m0/s1
InChIKeyLWECAGKXHQOJAM-SCUASFONSA-N
MW288.42 g/mol
LogP3.23
Rot. Bonds4

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

(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98351658) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98351658
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1
InChIInChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19)/t10-,12-,13+,14+/m0/s1
InChIKeyLWECAGKXHQOJAM-SCUASFONSA-N
XLogP3.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.23
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,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98187618
(2S,4S)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methylpiperidine-4-carboxamide
CID 120637532
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380398
3-amino-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methylbutanamide
CID 120504188
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]acetamide;dihydrochloride
CID 119894159
5-cyclopropyl-N-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 97073717
1-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378644
1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111507979
1-(cyclopropylmethyl)-3-[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(2-hydroxyethyl)urea
CID 97073699
N-[2-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 167956670
(E)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 95777296
5-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119138180

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98351658) is (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1csc([C@H](NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C2CC2)n1.
What is the InChIKey of (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LWECAGKXHQOJAM-SCUASFONSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19)/t10-,12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98351658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).