4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C19H18F2N4O2S — CID 171420381

IUPAC4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCC(N)C4)cc3F)nc12
InChIInChI=1S/C19H18F2N4O2S/c1-27-14-3-2-4-15-17(14)23-19(28-15)24-18(26)16-12(20)7-11(8-13(16)21)25-6-5-10(22)9-25/h2-4,7-8,10H,5-6,9,22H2,1H3,(H,23,24,26)
InChIKeyVBIAYESDADQGKU-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.37
Rot. Bonds4

About 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 171420381) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID171420381
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCC(N)C4)cc3F)nc12
InChIInChI=1S/C19H18F2N4O2S/c1-27-14-3-2-4-15-17(14)23-19(28-15)24-18(26)16-12(20)7-11(8-13(16)21)25-6-5-10(22)9-25/h2-4,7-8,10H,5-6,9,22H2,1H3,(H,23,24,26)
InChIKeyVBIAYESDADQGKU-UHFFFAOYSA-N
XLogP3.37
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 171420381) is 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(NC(=O)c3c(F)cc(N4CCC(N)C4)cc3F)nc12.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VBIAYESDADQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-27-14-3-2-4-15-17(14)23-19(28-15)24-18(26)16-12(20)7-11(8-13(16)21)25-6-5-10(22)9-25/h2-4,7-8,10H,5-6,9,22H2,1H3,(H,23,24,26).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 404.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 171420381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).