(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H17FN2O4S — CID 98370273

IUPAC(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-8-15(9-2-4-10(19)5-3-9)20-18(26-8)21-16(22)13-11-6-7-12(25-11)14(13)17(23)24/h2-5,11-14H,6-7H2,1H3,(H,23,24)(H,20,21,22)/t11-,12-,13-,14-/m0/s1
InChIKeyHBVXMRVXWZRHPR-XUXIUFHCSA-N
MW376.41 g/mol
LogP3.07
Rot. Bonds4

About (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98370273) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98370273
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-8-15(9-2-4-10(19)5-3-9)20-18(26-8)21-16(22)13-11-6-7-12(25-11)14(13)17(23)24/h2-5,11-14H,6-7H2,1H3,(H,23,24)(H,20,21,22)/t11-,12-,13-,14-/m0/s1
InChIKeyHBVXMRVXWZRHPR-XUXIUFHCSA-N
XLogP3.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100690098
(1R,2S,3S,4R)-3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718516
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2970872
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide;hydrochloride
CID 119266983
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11916163
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931739
(1S,2S,3S,4R)-3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7406029
2-(cyclopropylmethylamino)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 119681458
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119266982

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98370273) is (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)nc1-c1ccc(F)cc1.
What is the InChIKey of (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HBVXMRVXWZRHPR-XUXIUFHCSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-8-15(9-2-4-10(19)5-3-9)20-18(26-8)21-16(22)13-11-6-7-12(25-11)14(13)17(23)24/h2-5,11-14H,6-7H2,1H3,(H,23,24)(H,20,21,22)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98370273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).