tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C25H34N4O4S — CID 164874946

IUPACtert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1c(C(=O)NC2CCCC2)ccc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)sc12
InChIInChI=1S/C25H34N4O4S/c1-25(2,3)33-24(31)28-13-16-9-10-17(14-28)29(16)23-27-19-12-11-18(20(32-4)21(19)34-23)22(30)26-15-7-5-6-8-15/h11-12,15-17H,5-10,13-14H2,1-4H3,(H,26,30)
InChIKeyCANGLOIQDUPCLC-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164874946) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID164874946
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1c(C(=O)NC2CCCC2)ccc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)sc12
InChIInChI=1S/C25H34N4O4S/c1-25(2,3)33-24(31)28-13-16-9-10-17(14-28)29(16)23-27-19-12-11-18(20(32-4)21(19)34-23)22(30)26-15-7-5-6-8-15/h11-12,15-17H,5-10,13-14H2,1-4H3,(H,26,30)
InChIKeyCANGLOIQDUPCLC-UHFFFAOYSA-N
XLogP4.57
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164874988
tert-butyl 8-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947615
4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
CID 66998708
tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 154870853
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 3-(1-benzofuran-4-carbonylamino)piperidine-1-carboxylate
CID 66639098
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164874946) is tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is COc1c(C(=O)NC2CCCC2)ccc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)sc12.
What is the InChIKey of tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is CANGLOIQDUPCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-25(2,3)33-24(31)28-13-16-9-10-17(14-28)29(16)23-27-19-12-11-18(20(32-4)21(19)34-23)22(30)26-15-7-5-6-8-15/h11-12,15-17H,5-10,13-14H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164874946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).