5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide

C14H20N2O2S — CID 124731429

IUPAC5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide
SMILESCCc1cnc(C(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)s1
InChIInChI=1S/C14H20N2O2S/c1-2-10-6-15-14(19-10)13(18)16-12-9-4-3-8(5-9)11(12)7-17/h6,8-9,11-12,17H,2-5,7H2,1H3,(H,16,18)/t8-,9-,11+,12-/m0/s1
InChIKeyIWPQXEWJRCQKGA-XPXLGCRWSA-N
MW280.39 g/mol
LogP1.84
Rot. Bonds4

About 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide

5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide (PubChem CID 124731429) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide
PubChem CID124731429
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide
SMILESCCc1cnc(C(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)s1
InChIInChI=1S/C14H20N2O2S/c1-2-10-6-15-14(19-10)13(18)16-12-9-4-3-8(5-9)11(12)7-17/h6,8-9,11-12,17H,2-5,7H2,1H3,(H,16,18)/t8-,9-,11+,12-/m0/s1
InChIKeyIWPQXEWJRCQKGA-XPXLGCRWSA-N
XLogP1.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide (CID 124731429) is 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide is CCc1cnc(C(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)s1.
What is the InChIKey of 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide?
The InChIKey is IWPQXEWJRCQKGA-XPXLGCRWSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-10-6-15-14(19-10)13(18)16-12-9-4-3-8(5-9)11(12)7-17/h6,8-9,11-12,17H,2-5,7H2,1H3,(H,16,18)/t8-,9-,11+,12-/m0/s1.
What are the key properties of 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide?
5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide has a molecular weight of 280.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(1S,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 124731429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).