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

C26H29FN6O3S — CID 129052360

IUPACtert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1nc2ccccc2[nH]1)Cc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C26H29FN6O3S/c1-26(2,3)36-25(35)33(13-7-11-22-30-18-9-4-5-10-19(18)31-22)15-23-32-21(16-37-23)24(34)29-14-20-17(27)8-6-12-28-20/h4-6,8-10,12,16H,7,11,13-15H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyMCYMZJRWDBIYCX-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.85
Rot. Bonds9

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

tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 129052360) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID129052360
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Nametert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1nc2ccccc2[nH]1)Cc1nc(C(=O)NCc2ncccc2F)cs1
InChIInChI=1S/C26H29FN6O3S/c1-26(2,3)36-25(35)33(13-7-11-22-30-18-9-4-5-10-19(18)31-22)15-23-32-21(16-37-23)24(34)29-14-20-17(27)8-6-12-28-20/h4-6,8-10,12,16H,7,11,13-15H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyMCYMZJRWDBIYCX-UHFFFAOYSA-N
XLogP4.85
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate (CID 129052360) is tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CCCc1nc2ccccc2[nH]1)Cc1nc(C(=O)NCc2ncccc2F)cs1.
What is the InChIKey of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is MCYMZJRWDBIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-26(2,3)36-25(35)33(13-7-11-22-30-18-9-4-5-10-19(18)31-22)15-23-32-21(16-37-23)24(34)29-14-20-17(27)8-6-12-28-20/h4-6,8-10,12,16H,7,11,13-15H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 129052360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).