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

C24H25FN6O3S — CID 129052371

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)Nc2ncccc2F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25FN6O3S/c1-24(2,3)34-23(33)31(13-19-27-16-8-4-5-9-17(16)28-19)12-10-20-29-18(14-35-20)22(32)30-21-15(25)7-6-11-26-21/h4-9,11,14H,10,12-13H2,1-3H3,(H,27,28)(H,26,30,32)
InChIKeySDNRPRHVSDXQIG-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.79
Rot. Bonds7

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052371) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052371
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)Nc2ncccc2F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25FN6O3S/c1-24(2,3)34-23(33)31(13-19-27-16-8-4-5-9-17(16)28-19)12-10-20-29-18(14-35-20)22(32)30-21-15(25)7-6-11-26-21/h4-9,11,14H,10,12-13H2,1-3H3,(H,27,28)(H,26,30,32)
InChIKeySDNRPRHVSDXQIG-UHFFFAOYSA-N
XLogP4.79
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052371) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)Nc2ncccc2F)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is SDNRPRHVSDXQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-24(2,3)34-23(33)31(13-19-27-16-8-4-5-9-17(16)28-19)12-10-20-29-18(14-35-20)22(32)30-21-15(25)7-6-11-26-21/h4-9,11,14H,10,12-13H2,1-3H3,(H,27,28)(H,26,30,32).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 496.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).