tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate

C26H27F3N6O3S — CID 129052262

IUPACtert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncc(F)cc2F)cs1
InChIInChI=1S/C26H27F3N6O3S/c1-26(2,3)38-25(37)35(8-6-22-32-18-5-4-15(27)11-19(18)33-22)9-7-23-34-21(14-39-23)24(36)31-13-20-17(29)10-16(28)12-30-20/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyPHZCGAIPDGYTAS-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.78
Rot. Bonds9

About tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate

tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate (PubChem CID 129052262) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate
PubChem CID129052262
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Nametert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncc(F)cc2F)cs1
InChIInChI=1S/C26H27F3N6O3S/c1-26(2,3)38-25(37)35(8-6-22-32-18-5-4-15(27)11-19(18)33-22)9-7-23-34-21(14-39-23)24(36)31-13-20-17(29)10-16(28)12-30-20/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyPHZCGAIPDGYTAS-UHFFFAOYSA-N
XLogP4.78
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate (CID 129052262) is tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncc(F)cc2F)cs1.
What is the InChIKey of tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
The InChIKey is PHZCGAIPDGYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-26(2,3)38-25(37)35(8-6-22-32-18-5-4-15(27)11-19(18)33-22)9-7-23-34-21(14-39-23)24(36)31-13-20-17(29)10-16(28)12-30-20/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate has a molecular weight of 560.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 129052262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).