N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide

C36H30F4N8O2S2 — CID 171529815

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(c2ccnc(N3CCCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)C3)c2)CN(c2cccnc2)C1
InChIInChI=1S/C36H30F4N8O2S2/c37-23-11-26(39)31-28(13-23)51-35(43-31)45-33(49)20-3-2-8-47(16-20)30-10-19(5-7-42-30)21-9-22(18-48(17-21)25-4-1-6-41-15-25)34(50)46-36-44-32-27(40)12-24(38)14-29(32)52-36/h1,4-7,10-15,20-22H,2-3,8-9,16-18H2,(H,43,45,49)(H,44,46,50)
InChIKeyOXWWFZHLRJXOTM-UHFFFAOYSA-N
MW746.82 g/mol
LogP7.36
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide (PubChem CID 171529815) has the molecular formula C36H30F4N8O2S2 and a molecular weight of 746.82 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide
PubChem CID171529815
Molecular FormulaC36H30F4N8O2S2
Molecular Weight746.82 g/mol
Exact Mass746.19
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(c2ccnc(N3CCCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)C3)c2)CN(c2cccnc2)C1
InChIInChI=1S/C36H30F4N8O2S2/c37-23-11-26(39)31-28(13-23)51-35(43-31)45-33(49)20-3-2-8-47(16-20)30-10-19(5-7-42-30)21-9-22(18-48(17-21)25-4-1-6-41-15-25)34(50)46-36-44-32-27(40)12-24(38)14-29(32)52-36/h1,4-7,10-15,20-22H,2-3,8-9,16-18H2,(H,43,45,49)(H,44,46,50)
InChIKeyOXWWFZHLRJXOTM-UHFFFAOYSA-N
XLogP7.36
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-2-pyridinyl]acetamide
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CID 119099046
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612220
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
CID 134612234
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612304
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CID 71261699
1-[[6-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 24771877
N-[3-(1,3-benzothiazol-2-yl)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-(4-fluorophenyl)acetamide
CID 66991288
2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 87518915
N-[[6-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 87812403
1-[4-[[6-[[5-[(2,4-Difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 87813453
(5E)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[[3-[[5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl]methylidene]bicyclo[2.2.2]octane-2-carboxamide
CID 89463651

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide (CID 171529815) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide is O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(c2ccnc(N3CCCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)C3)c2)CN(c2cccnc2)C1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide?
The InChIKey is OXWWFZHLRJXOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4N8O2S2/c37-23-11-26(39)31-28(13-23)51-35(43-31)45-33(49)20-3-2-8-47(16-20)30-10-19(5-7-42-30)21-9-22(18-48(17-21)25-4-1-6-41-15-25)34(50)46-36-44-32-27(40)12-24(38)14-29(32)52-36/h1,4-7,10-15,20-22H,2-3,8-9,16-18H2,(H,43,45,49)(H,44,46,50).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide has a molecular weight of 746.82 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-[2-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]-4-pyridinyl]-1-pyridin-3-ylpiperidine-3-carboxamide is sourced from PubChem (CID 171529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).