N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide

C25H26F2N4O2S — CID 170078449

IUPACN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C25H26F2N4O2S/c26-25(27)13-24(14-25)8-16(9-24)22(32)31-23-30-19-6-5-15(7-20(19)34-23)17-10-28-21(29-11-17)12-33-18-3-1-2-4-18/h5-7,10-11,16,18H,1-4,8-9,12-14H2,(H,30,31,32)
InChIKeyPLWNXJIMMPUCAZ-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.98
Rot. Bonds6

About N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide

N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide (PubChem CID 170078449) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
PubChem CID170078449
Molecular FormulaC25H26F2N4O2S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C25H26F2N4O2S/c26-25(27)13-24(14-25)8-16(9-24)22(32)31-23-30-19-6-5-15(7-20(19)34-23)17-10-28-21(29-11-17)12-33-18-3-1-2-4-18/h5-7,10-11,16,18H,1-4,8-9,12-14H2,(H,30,31,32)
InChIKeyPLWNXJIMMPUCAZ-UHFFFAOYSA-N
XLogP5.98
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 170078400
3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077148
3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077157
3-(cyclopropylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077152
3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170076951
3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034520
3-[(1-cyanocyclopropyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034522
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]cyclobutane-1-carboxamide
CID 170077067
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
(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
CID 166636378
3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170674724
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide (CID 170078449) is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide is O=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
The InChIKey is PLWNXJIMMPUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c26-25(27)13-24(14-25)8-16(9-24)22(32)31-23-30-19-6-5-15(7-20(19)34-23)17-10-28-21(29-11-17)12-33-18-3-1-2-4-18/h5-7,10-11,16,18H,1-4,8-9,12-14H2,(H,30,31,32).
What are the key properties of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide?
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 170078449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).