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

C21H20F2N4S2 — CID 146926247

IUPACN-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1C
InChIInChI=1S/C21H20F2N4S2/c1-3-27-7-5-12(11(27)2)16-8-13-15(4-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h4,6,8-12H,3,5,7H2,1-2H3,(H,24,26)
InChIKeyAEDCJQTUNFUHOI-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.13
Rot. Bonds4

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

N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 146926247) has the molecular formula C21H20F2N4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID146926247
Molecular FormulaC21H20F2N4S2
Molecular Weight430.55 g/mol
Exact Mass430.11
IUPAC NameN-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1C
InChIInChI=1S/C21H20F2N4S2/c1-3-27-7-5-12(11(27)2)16-8-13-15(4-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h4,6,8-12H,3,5,7H2,1-2H3,(H,24,26)
InChIKeyAEDCJQTUNFUHOI-UHFFFAOYSA-N
XLogP6.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 146926247) is N-[2-(1-ethyl-2-methylpyrrolidin-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-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is CCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1C.
What is the InChIKey of N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The InChIKey is AEDCJQTUNFUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4S2/c1-3-27-7-5-12(11(27)2)16-8-13-15(4-6-24-21(13)29-16)26-19-14(22)9-17-20(18(19)23)25-10-28-17/h4,6,8-12H,3,5,7H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-(1-ethyl-2-methylpyrrolidin-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, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 146926247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).