(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C20H20ClN5O2S — CID 143877942

IUPAC(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1C2CN(C(N)=O)[C@@H]1CN2Cc1ccc(Oc2nc3ncc(Cl)cc3s2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-11-15-10-26(19(22)27)16(11)9-25(15)8-12-2-4-14(5-3-12)28-20-24-18-17(29-20)6-13(21)7-23-18/h2-7,11,15-16H,8-10H2,1H3,(H2,22,27)/t11?,15?,16-/m1/s1
InChIKeyDNMNDCMZASMNDI-QJLPXFQTSA-N
MW429.93 g/mol
LogP3.72
Rot. Bonds4

About (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 143877942) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID143877942
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1C2CN(C(N)=O)[C@@H]1CN2Cc1ccc(Oc2nc3ncc(Cl)cc3s2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-11-15-10-26(19(22)27)16(11)9-25(15)8-12-2-4-14(5-3-12)28-20-24-18-17(29-20)6-13(21)7-23-18/h2-7,11,15-16H,8-10H2,1H3,(H2,22,27)/t11?,15?,16-/m1/s1
InChIKeyDNMNDCMZASMNDI-QJLPXFQTSA-N
XLogP3.72
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

Acetamide, N-((3-endo)-8-((4-(thiazolo(4,5-b)pyridin-2-yloxy)phenyl)methyl)-8-azabicyclo(3.2.1)oct-3-yl)-
CID 57910975
N-[8-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71456055
N-[8-[[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71457850
1-[2-[[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 44479549
1-[1-[[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 44481857
1-[1-[2-[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 57448276
1-[[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]piperidine-4-carboxamide
CID 57448284
6-Chloro-2-[4-(piperidin-1-ylmethyl)phenoxy]-[1,3]thiazolo[4,5-b]pyridine
CID 57448346
1-[2-[2-[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 57448358
1-{5-[4-(Thiazolo[4,5-b]pyridin-2-yloxy)-benzyl]-2,5-diaza-bicyclo[2.2.1]hept-2-yl}-ethanone
CID 57514846
1-[5-[2-[4-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67260498
US10793582, Example 197
CID 155922377

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 143877942) is (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CC1C2CN(C(N)=O)[C@@H]1CN2Cc1ccc(Oc2nc3ncc(Cl)cc3s2)cc1.
What is the InChIKey of (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DNMNDCMZASMNDI-QJLPXFQTSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-11-15-10-26(19(22)27)16(11)9-25(15)8-12-2-4-14(5-3-12)28-20-24-18-17(29-20)6-13(21)7-23-18/h2-7,11,15-16H,8-10H2,1H3,(H2,22,27)/t11?,15?,16-/m1/s1.
What are the key properties of (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 143877942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).