tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

C24H30N4O4S2 — CID 67237616

IUPACtert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCN(c2nc3ccc(CO)cc3s2)CC1
InChIInChI=1S/C24H30N4O4S2/c1-24(2,3)32-23(31)26-19(14-17-5-4-12-33-17)21(30)27-8-10-28(11-9-27)22-25-18-7-6-16(15-29)13-20(18)34-22/h4-7,12-13,19,29H,8-11,14-15H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRRGPPQPHNHDAHV-IBGZPJMESA-N
MW502.66 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 67237616) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID67237616
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Nametert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCN(c2nc3ccc(CO)cc3s2)CC1
InChIInChI=1S/C24H30N4O4S2/c1-24(2,3)32-23(31)26-19(14-17-5-4-12-33-17)21(30)27-8-10-28(11-9-27)22-25-18-7-6-16(15-29)13-20(18)34-22/h4-7,12-13,19,29H,8-11,14-15H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRRGPPQPHNHDAHV-IBGZPJMESA-N
XLogP3.63
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 67237616) is tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCN(c2nc3ccc(CO)cc3s2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is RRGPPQPHNHDAHV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-24(2,3)32-23(31)26-19(14-17-5-4-12-33-17)21(30)27-8-10-28(11-9-27)22-25-18-7-6-16(15-29)13-20(18)34-22/h4-7,12-13,19,29H,8-11,14-15H2,1-3H3,(H,26,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 67237616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).