N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide

C19H19F2N3O2S2 — CID 18535213

IUPACN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(NC(=O)C(F)F)c2)s1
InChIInChI=1S/C19H19F2N3O2S2/c20-17(21)19(26)23-10-2-1-3-12(8-10)27-16-7-6-15(28-16)18(25)24-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,17,22H,4-5,9H2,(H,23,26)(H,24,25)
InChIKeyOQANFTNAHOIALQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.73
Rot. Bonds6

About N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide

N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide (PubChem CID 18535213) has the molecular formula C19H19F2N3O2S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide
PubChem CID18535213
Molecular FormulaC19H19F2N3O2S2
Molecular Weight423.51 g/mol
Exact Mass423.09
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(NC(=O)C(F)F)c2)s1
InChIInChI=1S/C19H19F2N3O2S2/c20-17(21)19(26)23-10-2-1-3-12(8-10)27-16-7-6-15(28-16)18(25)24-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,17,22H,4-5,9H2,(H,23,26)(H,24,25)
InChIKeyOQANFTNAHOIALQ-UHFFFAOYSA-N
XLogP3.73
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide (CID 18535213) is N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide is O=C(NC1CC2CCC1N2)c1ccc(Sc2cccc(NC(=O)C(F)F)c2)s1.
What is the InChIKey of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide?
The InChIKey is OQANFTNAHOIALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S2/c20-17(21)19(26)23-10-2-1-3-12(8-10)27-16-7-6-15(28-16)18(25)24-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,17,22H,4-5,9H2,(H,23,26)(H,24,25).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide?
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 18535213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).