tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate

C23H23N5O4S — CID 126737389

IUPACtert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)25-15-5-4-6-16(12-15)28-18-8-7-14(13-29)11-17(18)26-21(28)27-20(30)19-9-10-24-33-19/h4-12,29H,13H2,1-3H3,(H,25,31)(H,26,27,30)
InChIKeyRDPWJPMCUKPTBQ-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate

tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate (PubChem CID 126737389) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
PubChem CID126737389
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Nametert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)25-15-5-4-6-16(12-15)28-18-8-7-14(13-29)11-17(18)26-21(28)27-20(30)19-9-10-24-33-19/h4-12,29H,13H2,1-3H3,(H,25,31)(H,26,27,30)
InChIKeyRDPWJPMCUKPTBQ-UHFFFAOYSA-N
XLogP4.57
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate (CID 126737389) is tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.
What is the InChIKey of tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The InChIKey is RDPWJPMCUKPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-23(2,3)32-22(31)25-15-5-4-6-16(12-15)28-18-8-7-14(13-29)11-17(18)26-21(28)27-20(30)19-9-10-24-33-19/h4-12,29H,13H2,1-3H3,(H,25,31)(H,26,27,30).
What are the key properties of tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate has a molecular weight of 465.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-thiazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 126737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).