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

C17H20N4O4S — CID 98222322

IUPAC(1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)n2)c(C)n1
InChIInChI=1S/C17H20N4O4S/c1-3-21-6-9(8(2)20-21)10-7-26-17(18-10)19-15(22)13-11-4-5-12(25-11)14(13)16(23)24/h6-7,11-14H,3-5H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12-,13+,14-/m0/s1
InChIKeyKXJDXXWUALSLNN-FQUUOJAGSA-N
MW376.44 g/mol
LogP2.15
Rot. Bonds5

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

(1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98222322) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98222322
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)n2)c(C)n1
InChIInChI=1S/C17H20N4O4S/c1-3-21-6-9(8(2)20-21)10-7-26-17(18-10)19-15(22)13-11-4-5-12(25-11)14(13)16(23)24/h6-7,11-14H,3-5H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12-,13+,14-/m0/s1
InChIKeyKXJDXXWUALSLNN-FQUUOJAGSA-N
XLogP2.15
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-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,3S,4S)-3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519790
3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498363
(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525882
1-[2-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502325
(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98273768
4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-amine
CID 6485376
(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716204
N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 19590809
(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51707767
3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4674627
(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
2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid
CID 123524297

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98222322) is (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)n2)c(C)n1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KXJDXXWUALSLNN-FQUUOJAGSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-21-6-9(8(2)20-21)10-7-26-17(18-10)19-15(22)13-11-4-5-12(25-11)14(13)16(23)24/h6-7,11-14H,3-5H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98222322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).