formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C19H26N6O5S — CID 171339936

IUPACformic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1nn(C)c(=O)[nH]1.O=CO
InChIInChI=1S/C18H24N6O3S.CH2O2/c1-3-6-19-16(26)18(7-11-9-28-10-20-11)8-12-4-5-13(18)24(12)15(25)14-21-17(27)23(2)22-14;2-1-3/h9-10,12-13H,3-8H2,1-2H3,(H,19,26)(H,21,22,27);1H,(H,2,3)/t12-,13+,18+;/m1./s1
InChIKeyVWBRIVFZIMFBBB-VYQPADQISA-N
MW450.52 g/mol
LogP0.40
Rot. Bonds6

About formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171339936) has the molecular formula C19H26N6O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171339936
Molecular FormulaC19H26N6O5S
Molecular Weight450.52 g/mol
Exact Mass450.17
IUPAC Nameformic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1nn(C)c(=O)[nH]1.O=CO
InChIInChI=1S/C18H24N6O3S.CH2O2/c1-3-6-19-16(26)18(7-11-9-28-10-20-11)8-12-4-5-13(18)24(12)15(25)14-21-17(27)23(2)22-14;2-1-3/h9-10,12-13H,3-8H2,1-2H3,(H,19,26)(H,21,22,27);1H,(H,2,3)/t12-,13+,18+;/m1./s1
InChIKeyVWBRIVFZIMFBBB-VYQPADQISA-N
XLogP0.40
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420406
2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 169413546
(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135119305
(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503815
(1S,2R,4R)-N-cyclopropyl-7-[2-(diethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503436
(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170507167
methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171316686
(1S,2R,4R)-N-ethyl-7-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135104263
methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171915303
methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426869
(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 154924021

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 171339936) is formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1nn(C)c(=O)[nH]1.O=CO.
What is the InChIKey of formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VWBRIVFZIMFBBB-VYQPADQISA-N. The full InChI is InChI=1S/C18H24N6O3S.CH2O2/c1-3-6-19-16(26)18(7-11-9-28-10-20-11)8-12-4-5-13(18)24(12)15(25)14-21-17(27)23(2)22-14;2-1-3/h9-10,12-13H,3-8H2,1-2H3,(H,19,26)(H,21,22,27);1H,(H,2,3)/t12-,13+,18+;/m1./s1.
What are the key properties of formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).