(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

C21H25N5OS2 — CID 135104263

IUPAC(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
SMILESCCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C21H25N5OS2/c1-2-22-20(27)21(9-14-12-28-13-23-14)10-15-3-6-19(21)26(15)11-16-4-5-18(29-16)17-7-8-24-25-17/h4-5,7-8,12-13,15,19H,2-3,6,9-11H2,1H3,(H,22,27)(H,24,25)/t15-,19+,21+/m1/s1
InChIKeySGXGNECREZZJRU-JJXUHFIVSA-N
MW427.60 g/mol
LogP3.70
Rot. Bonds7

About (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

(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 (PubChem CID 135104263) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135104263
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name(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
SMILESCCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C21H25N5OS2/c1-2-22-20(27)21(9-14-12-28-13-23-14)10-15-3-6-19(21)26(15)11-16-4-5-18(29-16)17-7-8-24-25-17/h4-5,7-8,12-13,15,19H,2-3,6,9-11H2,1H3,(H,22,27)(H,24,25)/t15-,19+,21+/m1/s1
InChIKeySGXGNECREZZJRU-JJXUHFIVSA-N
XLogP3.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
(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
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-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
methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
(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
methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165428697
(1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154567330
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
(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154571655
ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of (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?
The InChIKey is SGXGNECREZZJRU-JJXUHFIVSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-2-22-20(27)21(9-14-12-28-13-23-14)10-15-3-6-19(21)26(15)11-16-4-5-18(29-16)17-7-8-24-25-17/h4-5,7-8,12-13,15,19H,2-3,6,9-11H2,1H3,(H,22,27)(H,24,25)/t15-,19+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135104263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).