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

C21H18F2N4S2 — CID 149010198

IUPACN-[2-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C
InChIInChI=1S/C21H18F2N4S2/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/h4-6,8-11H,3,7H2,1-2H3,(H,24,26)
InChIKeyQBJMTBIYJDCMCY-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.04
Rot. Bonds3

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

N-[2-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 149010198) has the molecular formula C21H18F2N4S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[2-(1,6-dimethyl-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-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID149010198
Molecular FormulaC21H18F2N4S2
Molecular Weight428.53 g/mol
Exact Mass428.09
IUPAC NameN-[2-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C
InChIInChI=1S/C21H18F2N4S2/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/h4-6,8-11H,3,7H2,1-2H3,(H,24,26)
InChIKeyQBJMTBIYJDCMCY-UHFFFAOYSA-N
XLogP6.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,6-dimethyl-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-(1,6-dimethyl-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-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 149010198) is N-[2-(1,6-dimethyl-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-(1,6-dimethyl-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-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is CC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C.
What is the InChIKey of N-[2-(1,6-dimethyl-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 QBJMTBIYJDCMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4S2/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/h4-6,8-11H,3,7H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-(1,6-dimethyl-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 428.53 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,6-dimethyl-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 149010198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).