N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide

C21H25N3O2S2 — CID 20585480

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C21H25N3O2S2/c25-21(23-18-13-14-1-6-17(18)22-14)19-7-8-20(28-19)27-16-4-2-15(3-5-16)24-9-11-26-12-10-24/h2-5,7-8,14,17-18,22H,1,6,9-13H2,(H,23,25)/t14-,17+,18-/m1/s1
InChIKeyKBSFKXJIHFFXTN-FHLIZLRMSA-N
MW415.58 g/mol
LogP3.36
Rot. Bonds5

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide (PubChem CID 20585480) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide
PubChem CID20585480
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccc(N3CCOCC3)cc2)s1
InChIInChI=1S/C21H25N3O2S2/c25-21(23-18-13-14-1-6-17(18)22-14)19-7-8-20(28-19)27-16-4-2-15(3-5-16)24-9-11-26-12-10-24/h2-5,7-8,14,17-18,22H,1,6,9-13H2,(H,23,25)/t14-,17+,18-/m1/s1
InChIKeyKBSFKXJIHFFXTN-FHLIZLRMSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
CID 157248969
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-cyanophenyl)sulfanylthiophene-2-carboxamide
CID 18535393
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18535618
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
CID 70025508
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(3-carbamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18535072
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(1,3-oxazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 70025930
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
CID 70025742
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide
CID 18535213
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 70025805
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5-morpholin-4-ylthiophen-2-yl)oxybenzamide
CID 10222578
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-chloro-1,3-thiazol-5-yl)thiophene-2-carboxamide
CID 70027549

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide (CID 20585480) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2ccc(N3CCOCC3)cc2)s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide?
The InChIKey is KBSFKXJIHFFXTN-FHLIZLRMSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c25-21(23-18-13-14-1-6-17(18)22-14)19-7-8-20(28-19)27-16-4-2-15(3-5-16)24-9-11-26-12-10-24/h2-5,7-8,14,17-18,22H,1,6,9-13H2,(H,23,25)/t14-,17+,18-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 20585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).