N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine

C22H20F2N4S2 — CID 148522711

IUPACN-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC=C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C
InChIInChI=1S/C22H20F2N4S2/c1-3-28-8-4-5-13(12(28)2)17-9-14-16(6-7-25-22(14)30-17)27-20-15(23)10-18-21(19(20)24)26-11-29-18/h5-7,9-12H,3-4,8H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyMOSNDNPRBWSTIT-GFCCVEGCSA-N
MW442.56 g/mol
LogP6.43
Rot. Bonds4

About N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine

N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 148522711) has the molecular formula C22H20F2N4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID148522711
Molecular FormulaC22H20F2N4S2
Molecular Weight442.56 g/mol
Exact Mass442.11
IUPAC NameN-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC=C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C
InChIInChI=1S/C22H20F2N4S2/c1-3-28-8-4-5-13(12(28)2)17-9-14-16(6-7-25-22(14)30-17)27-20-15(23)10-18-21(19(20)24)26-11-29-18/h5-7,9-12H,3-4,8H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyMOSNDNPRBWSTIT-GFCCVEGCSA-N
XLogP6.43
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 148522711) is N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is CCN1CCC=C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C.
What is the InChIKey of N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The InChIKey is MOSNDNPRBWSTIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20F2N4S2/c1-3-28-8-4-5-13(12(28)2)17-9-14-16(6-7-25-22(14)30-17)27-20-15(23)10-18-21(19(20)24)26-11-29-18/h5-7,9-12H,3-4,8H2,1-2H3,(H,25,27)/t12-/m1/s1.
What are the key properties of N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine has a molecular weight of 442.56 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6R)-1-ethyl-6-methyl-3,6-dihydro-2H-pyridin-5-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 148522711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).