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

C21H20F2N4S2 — CID 147375794

IUPACN-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESC[C@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCCN1C
InChIInChI=1S/C21H20F2N4S2/c1-11-12(4-3-7-27(11)2)16-8-13-15(5-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,24,26)/t11-,12-/m0/s1
InChIKeyDJZILNCFRDMUAD-RYUDHWBXSA-N
MW430.55 g/mol
LogP6.13
Rot. Bonds3

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

N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 147375794) has the molecular formula C21H20F2N4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID147375794
Molecular FormulaC21H20F2N4S2
Molecular Weight430.55 g/mol
Exact Mass430.11
IUPAC NameN-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESC[C@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCCN1C
InChIInChI=1S/C21H20F2N4S2/c1-11-12(4-3-7-27(11)2)16-8-13-15(5-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,24,26)/t11-,12-/m0/s1
InChIKeyDJZILNCFRDMUAD-RYUDHWBXSA-N
XLogP6.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 147375794) is N-[2-[(2S,3S)-1,2-dimethylpiperidin-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-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is C[C@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCCN1C.
What is the InChIKey of N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The InChIKey is DJZILNCFRDMUAD-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H20F2N4S2/c1-11-12(4-3-7-27(11)2)16-8-13-15(5-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,24,26)/t11-,12-/m0/s1.
What are the key properties of N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine has a molecular weight of 430.55 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 147375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).