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

C22H22F2N4S2 — CID 147896622

IUPACN-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C
InChIInChI=1S/C22H22F2N4S2/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/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyIDKSCDLWNSSKEQ-CHWSQXEVSA-N
MW444.58 g/mol
LogP6.52
Rot. Bonds4

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

N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 147896622) has the molecular formula C22H22F2N4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID147896622
Molecular FormulaC22H22F2N4S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C
InChIInChI=1S/C22H22F2N4S2/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/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyIDKSCDLWNSSKEQ-CHWSQXEVSA-N
XLogP6.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-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-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 147896622) is N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is CCN1CCC[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)[C@H]1C.
What is the InChIKey of N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The InChIKey is IDKSCDLWNSSKEQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H22F2N4S2/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/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,27)/t12-,13-/m1/s1.
What are the key properties of N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine has a molecular weight of 444.58 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R)-1-ethyl-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 147896622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).