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

C25H27FN6O3S — CID 129052147

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccncc2F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27FN6O3S/c1-25(2,3)35-24(34)32(14-21-29-18-6-4-5-7-19(18)30-21)11-9-22-31-20(15-36-22)23(33)28-12-16-8-10-27-13-17(16)26/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyOVESUIAXLOFNFF-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.46
Rot. Bonds8

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052147) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052147
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccncc2F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27FN6O3S/c1-25(2,3)35-24(34)32(14-21-29-18-6-4-5-7-19(18)30-21)11-9-22-31-20(15-36-22)23(33)28-12-16-8-10-27-13-17(16)26/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyOVESUIAXLOFNFF-UHFFFAOYSA-N
XLogP4.46
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.46
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-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052147) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-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-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccncc2F)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is OVESUIAXLOFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-25(2,3)35-24(34)32(14-21-29-18-6-4-5-7-19(18)30-21)11-9-22-31-20(15-36-22)23(33)28-12-16-8-10-27-13-17(16)26/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H,28,33)(H,29,30).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 510.60 g/mol, XLogP of 4.46, 8 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-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).