N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide

C28H36N4O4SSi — CID 163232199

IUPACN-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@H]1OCc1ncc(-c2ccc3nc(NC(=O)C4CC(=O)C4)sc3c2)cn1
InChIInChI=1S/C28H36N4O4SSi/c1-28(2,3)38(4,5)36-23-8-6-7-22(23)35-16-25-29-14-19(15-30-25)17-9-10-21-24(13-17)37-27(31-21)32-26(34)18-11-20(33)12-18/h9-10,13-15,18,22-23H,6-8,11-12,16H2,1-5H3,(H,31,32,34)/t22-,23-/m0/s1
InChIKeyBAKFAJWPAZHAHO-GOTSBHOMSA-N
MW552.77 g/mol
LogP6.13
Rot. Bonds8

About N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide (PubChem CID 163232199) has the molecular formula C28H36N4O4SSi and a molecular weight of 552.77 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide
PubChem CID163232199
Molecular FormulaC28H36N4O4SSi
Molecular Weight552.77 g/mol
Exact Mass552.22
IUPAC NameN-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@H]1OCc1ncc(-c2ccc3nc(NC(=O)C4CC(=O)C4)sc3c2)cn1
InChIInChI=1S/C28H36N4O4SSi/c1-28(2,3)38(4,5)36-23-8-6-7-22(23)35-16-25-29-14-19(15-30-25)17-9-10-21-24(13-17)37-27(31-21)32-26(34)18-11-20(33)12-18/h9-10,13-15,18,22-23H,6-8,11-12,16H2,1-5H3,(H,31,32,34)/t22-,23-/m0/s1
InChIKeyBAKFAJWPAZHAHO-GOTSBHOMSA-N
XLogP6.13
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide (CID 163232199) is N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@H]1OCc1ncc(-c2ccc3nc(NC(=O)C4CC(=O)C4)sc3c2)cn1.
What is the InChIKey of N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide?
The InChIKey is BAKFAJWPAZHAHO-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H36N4O4SSi/c1-28(2,3)38(4,5)36-23-8-6-7-22(23)35-16-25-29-14-19(15-30-25)17-9-10-21-24(13-17)37-27(31-21)32-26(34)18-11-20(33)12-18/h9-10,13-15,18,22-23H,6-8,11-12,16H2,1-5H3,(H,31,32,34)/t22-,23-/m0/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide?
N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 552.77 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 163232199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).