tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate

C17H19N5O3S3 — CID 122195759

IUPACtert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1
InChIInChI=1S/C17H19N5O3S3/c1-8(19-16(24)25-17(2,3)4)13-21-10(6-26-13)15-22-11(7-28-15)14-20-9(5-27-14)12(18)23/h5-8H,1-4H3,(H2,18,23)(H,19,24)/t8-/m0/s1
InChIKeyXEYNUQAHIROQLL-QMMMGPOBSA-N
MW437.57 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 122195759) has the molecular formula C17H19N5O3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID122195759
Molecular FormulaC17H19N5O3S3
Molecular Weight437.57 g/mol
Exact Mass437.07
IUPAC Nametert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1
InChIInChI=1S/C17H19N5O3S3/c1-8(19-16(24)25-17(2,3)4)13-21-10(6-26-13)15-22-11(7-28-15)14-20-9(5-27-14)12(18)23/h5-8H,1-4H3,(H2,18,23)(H,19,24)/t8-/m0/s1
InChIKeyXEYNUQAHIROQLL-QMMMGPOBSA-N
XLogP4.07
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 122195759) is tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is XEYNUQAHIROQLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H19N5O3S3/c1-8(19-16(24)25-17(2,3)4)13-21-10(6-26-13)15-22-11(7-28-15)14-20-9(5-27-14)12(18)23/h5-8H,1-4H3,(H2,18,23)(H,19,24)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 437.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 122195759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).