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

C26H28F2N6O3S — CID 129052301

IUPACtert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C26H28F2N6O3S/c1-26(2,3)37-25(36)34(11-8-22-31-18-7-6-16(27)13-19(18)32-22)12-9-23-33-21(15-38-23)24(35)30-14-20-17(28)5-4-10-29-20/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyMZYDUEHLBZGXCH-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.64
Rot. Bonds9

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

tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052301) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052301
Molecular FormulaC26H28F2N6O3S
Molecular Weight542.61 g/mol
Exact Mass542.19
IUPAC Nametert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C26H28F2N6O3S/c1-26(2,3)37-25(36)34(11-8-22-31-18-7-6-16(27)13-19(18)32-22)12-9-23-33-21(15-38-23)24(35)30-14-20-17(28)5-4-10-29-20/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyMZYDUEHLBZGXCH-UHFFFAOYSA-N
XLogP4.64
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052301) is tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccc(F)cc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.
What is the InChIKey of tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is MZYDUEHLBZGXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-26(2,3)37-25(36)34(11-8-22-31-18-7-6-16(27)13-19(18)32-22)12-9-23-33-21(15-38-23)24(35)30-14-20-17(28)5-4-10-29-20/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 542.61 g/mol, XLogP of 4.64, 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-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).