N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide

C17H17N3OS — CID 91427620

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
SMILESCC#Cc1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1
InChIInChI=1S/C17H17N3OS/c1-2-3-12-6-10-9-18-15(8-16(10)22-12)17(21)20-14-7-11-4-5-13(14)19-11/h6,8-9,11,13-14,19H,4-5,7H2,1H3,(H,20,21)/t11-,13+,14-/m1/s1
InChIKeyAALLYVQXVVQFKP-KWCYVHTRSA-N
MW311.41 g/mol
LogP2.29
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide (PubChem CID 91427620) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
PubChem CID91427620
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
SMILESCC#Cc1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1
InChIInChI=1S/C17H17N3OS/c1-2-3-12-6-10-9-18-15(8-16(10)22-12)17(21)20-14-7-11-4-5-13(14)19-11/h6,8-9,11,13-14,19H,4-5,7H2,1H3,(H,20,21)/t11-,13+,14-/m1/s1
InChIKeyAALLYVQXVVQFKP-KWCYVHTRSA-N
XLogP2.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
CID 91092747
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
CID 66815162
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3-oxopiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 91171392
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonylthieno[2,3-c]pyridine-5-carboxamide
CID 91081323
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-formylthieno[2,3-c]pyridine-5-carboxamide
CID 90995852
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyridine-2-carboxamide
CID 23598720
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethynylfuro[3,2-c]pyridine-6-carboxamide
CID 90717860
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenylfuro[3,2-c]pyridine-6-carboxamide
CID 91251309
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(diethylamino)thieno[2,3-c]pyridine-5-carboxamide
CID 90779569
methyl 3-[5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[2,3-c]pyridin-3-yl]prop-2-ynoate
CID 90739734
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
CID 23598718
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide
CID 10404695

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide (CID 91427620) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide is CC#Cc1cc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is AALLYVQXVVQFKP-KWCYVHTRSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-3-12-6-10-9-18-15(8-16(10)22-12)17(21)20-14-7-11-4-5-13(14)19-11/h6,8-9,11,13-14,19H,4-5,7H2,1H3,(H,20,21)/t11-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 91427620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).