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

C23H26N6O4S — CID 129052214

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncco2)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N6O4S/c1-23(2,3)33-22(31)29(13-18-26-15-6-4-5-7-16(15)27-18)10-8-20-28-17(14-34-20)21(30)25-12-19-24-9-11-32-19/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyWWAGEKDSMGOOJM-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.92
Rot. Bonds8

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052214) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052214
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncco2)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N6O4S/c1-23(2,3)33-22(31)29(13-18-26-15-6-4-5-7-16(15)27-18)10-8-20-28-17(14-34-20)21(30)25-12-19-24-9-11-32-19/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyWWAGEKDSMGOOJM-UHFFFAOYSA-N
XLogP3.92
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052214) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncco2)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is WWAGEKDSMGOOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-23(2,3)33-22(31)29(13-18-26-15-6-4-5-7-16(15)27-18)10-8-20-28-17(14-34-20)21(30)25-12-19-24-9-11-32-19/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 482.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).