(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H26N4OS — CID 155506932

IUPAC(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCCc2cccs2)C[C@@H]2CC[C@H]1N2Cc1cncnc1
InChIInChI=1S/C20H26N4OS/c1-2-20(19(25)23-8-7-17-4-3-9-26-17)10-16-5-6-18(20)24(16)13-15-11-21-14-22-12-15/h3-4,9,11-12,14,16,18H,2,5-8,10,13H2,1H3,(H,23,25)/t16-,18+,20+/m0/s1
InChIKeyFZBIPUCELBPVRF-ILZDJORESA-N
MW370.52 g/mol
LogP3.03
Rot. Bonds7

About (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155506932) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155506932
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCCc2cccs2)C[C@@H]2CC[C@H]1N2Cc1cncnc1
InChIInChI=1S/C20H26N4OS/c1-2-20(19(25)23-8-7-17-4-3-9-26-17)10-16-5-6-18(20)24(16)13-15-11-21-14-22-12-15/h3-4,9,11-12,14,16,18H,2,5-8,10,13H2,1H3,(H,23,25)/t16-,18+,20+/m0/s1
InChIKeyFZBIPUCELBPVRF-ILZDJORESA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

1-amino-3-methyl-N-(2-thiophen-2-ylethyl)cyclohexane-1-carboxamide
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(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146045357
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808
2,2-dichloro-1-methyl-N-(2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
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15-methyl-N-(2-thiophen-2-ylethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
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(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155506932) is (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@]1(C(=O)NCCc2cccs2)C[C@@H]2CC[C@H]1N2Cc1cncnc1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FZBIPUCELBPVRF-ILZDJORESA-N. The full InChI is InChI=1S/C20H26N4OS/c1-2-20(19(25)23-8-7-17-4-3-9-26-17)10-16-5-6-18(20)24(16)13-15-11-21-14-22-12-15/h3-4,9,11-12,14,16,18H,2,5-8,10,13H2,1H3,(H,23,25)/t16-,18+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155506932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).