[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C22H26N2O3S — CID 18556481

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cs1
InChIInChI=1S/C22H26N2O3S/c1-14-4-3-5-20(8-14)24(15(2)25)22-23-19(13-28-22)12-27-21(26)11-18-10-16-6-7-17(18)9-16/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyXUTMDIGFFYIOJX-KZNAEPCWSA-N
MW398.53 g/mol
LogP5.01
Rot. Bonds6

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18556481) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18556481
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cs1
InChIInChI=1S/C22H26N2O3S/c1-14-4-3-5-20(8-14)24(15(2)25)22-23-19(13-28-22)12-27-21(26)11-18-10-16-6-7-17(18)9-16/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyXUTMDIGFFYIOJX-KZNAEPCWSA-N
XLogP5.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18556481) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is XUTMDIGFFYIOJX-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-4-3-5-20(8-14)24(15(2)25)22-23-19(13-28-22)12-27-21(26)11-18-10-16-6-7-17(18)9-16/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 398.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18556481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).