tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate

C26H32N2O4S — CID 59331271

IUPACtert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(CO)s3)[nH]2)cc1
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)32-25(30)19-6-4-18(5-7-19)21(14-17-10-12-31-13-11-17)22-8-9-23(28-22)24-27-15-20(16-29)33-24/h4-9,15,17,21,28-29H,10-14,16H2,1-3H3
InChIKeyYKJQHANAMAFSOL-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate

tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate (PubChem CID 59331271) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate
PubChem CID59331271
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Nametert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(CO)s3)[nH]2)cc1
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)32-25(30)19-6-4-18(5-7-19)21(14-17-10-12-31-13-11-17)22-8-9-23(28-22)24-27-15-20(16-29)33-24/h4-9,15,17,21,28-29H,10-14,16H2,1-3H3
InChIKeyYKJQHANAMAFSOL-UHFFFAOYSA-N
XLogP5.53
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate (CID 59331271) is tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(CO)s3)[nH]2)cc1.
What is the InChIKey of tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate?
The InChIKey is YKJQHANAMAFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-26(2,3)32-25(30)19-6-4-18(5-7-19)21(14-17-10-12-31-13-11-17)22-8-9-23(28-22)24-27-15-20(16-29)33-24/h4-9,15,17,21,28-29H,10-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate?
tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate has a molecular weight of 468.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl]-2-(oxan-4-yl)ethyl]benzoate is sourced from PubChem (CID 59331271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).